Molecule Details

MAT-POS-916a2c5a-4 View Submission
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1
Molecular Properties
SMILES:
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1
MW: 333.391
Fraction sp3: 0.2
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 56.41
cLogP: 2.4905
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5436428525
MolPort: MolPort-006-318-240
Activity Data
IC50 (µM) - Fluorescence: 27.5248950634011
IC50 (µM) - RapidFire: 10.4027223020164
Trypsin IC50 (µM): 99.0
Order Status
Shipped: 2020-04-27

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(COc1cccc(Cl)c1)N(C(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

JAN-GHE-82a280f8-3

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O=C(CCc1cccc(Cl)c1)N(C(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

JAN-GHE-82a280f8-2

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O=C1CN(c2cccc(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12

JAN-GHE-82a280f8-1

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-4

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COc1ccccc1OC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-9

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-12

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COc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-11

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COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-8

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(N2CCOc3ccccc32)C1

ERI-UCB-a0b0dbcb-7

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COc1cccc(N2CC3(CN(C(=O)c4cc(=O)[nH]c5ccccc45)C3)C2)c1

ERI-UCB-a0b0dbcb-1

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-13

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COc1ccccc1NC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-5

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N#Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-3

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N#Cc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-14

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COc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-6

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC(N2CCOc3ccccc32)C1

ERI-UCB-a0b0dbcb-10

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-2

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2

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O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6

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COc1ccccc1OCCC(=O)Nc1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-1

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

MAR-UCB-f313ec4d-5

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COc1ccccc1NCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-4

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COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

MAT-POS-916a2c5a-4
1.000

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1

BEN-DND-7e92b6ca-14
0.788

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COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

BEN-DND-7e92b6ca-11
0.732

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COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

KRI-MAR-d2e3ef86-13
0.732

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-2
0.718

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(F)c2)CC1

BEN-DND-7e92b6ca-15
0.708

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N#Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-3
0.689

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

MAR-UCB-f313ec4d-5
0.689

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

BEN-DND-7e92b6ca-12
0.689

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O=C(c1ccccc1)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-6
0.687

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-4
0.680

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1

BEN-DND-7e92b6ca-16
0.653

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1

KRI-MAR-d2e3ef86-5
0.630

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1

BEN-DND-7e92b6ca-10
0.630

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COc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-13
0.618

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O=C1CC(Oc2cccc(N3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)c2)N1

ERI-UCB-ce40166b-21
0.614

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

BEN-DND-7e92b6ca-7
0.613

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Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

KRI-MAR-d2e3ef86-7
0.610

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COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

EDJ-MED-d1cd9639-1
0.573

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Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

KRI-MAR-d2e3ef86-4
0.556

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Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

MAT-POS-916a2c5a-3
0.556

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1

KRI-MAR-d2e3ef86-6
0.549

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2F)CC1

ALP-POS-3fc1724e-3
0.543

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-12
0.537

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC2(C1)CN(c1cccc(Cl)c1)C2

NAU-LAT-56d5284e-5
0.531

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCn2ccnc2C1

BEN-DND-7e92b6ca-9
0.531

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N#Cc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-14
0.530

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC2CC1CN2c1ccccc1

MAK-UNK-df1a028e-3
0.525

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-1
0.518

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-2
0.512

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-13
0.512

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COc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-11
0.512

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(Nc2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-3
0.506

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COc1cccc(N2CC3(CN(C(=O)c4cc(=O)[nH]c5ccccc45)C3)C2)c1

ERI-UCB-a0b0dbcb-1
0.500

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CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1cccc(Cl)c1

MAT-POS-54c4bf04-4
0.500

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O=C1CN(c2cccc(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12

JAN-GHE-82a280f8-1
0.477

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CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1

KRI-MAR-d2e3ef86-15
0.476

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O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6
0.474

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COc1cc(Cl)cc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1F

ALP-POS-3fc1724e-4
0.473

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-4
0.471

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC(Nc2cccc(Cl)c2)C1

NAU-LAT-56d5284e-8
0.465

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COc1ccccc1OC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-9
0.464

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CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CC(=O)N1c1cccc(Cl)c1

ERI-UCB-d6de1f3c-8
0.461

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COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-8
0.455

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC(N2CCOc3ccccc32)C1

ERI-UCB-a0b0dbcb-10
0.449

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COc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-6
0.449

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COc1ccccc1NC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-5
0.446

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O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-22
0.432

View
O=C(c1cc(=O)[nH]c2cc(F)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-57
0.432

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O=C(c1cc(=O)[nH]c2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-1
0.430

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(N2CCOc3ccccc32)C1

ERI-UCB-a0b0dbcb-7
0.426

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-1
0.422

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)c2cn[nH]c21

MAR-UCB-d1255a91-2
0.421

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-3
0.413

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CC(=O)N(c2cccc(Cl)c2)C(CC2CCCCC2)C1

ERI-UCB-d6de1f3c-3
0.412

View
O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-4
0.411

View
Cc1cc(C)c(C)c(S(=O)(=O)N2CC3CC2CN3C(=O)c2cc(=O)[nH]c3ccccc23)c1C

MAK-UNK-df1a028e-2
0.409

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)c2cnoc21

MAR-UCB-d1255a91-1
0.408

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CC(=O)N(c2cccc(Cl)c2)C(CN2CCCCC2)C1

ERI-UCB-d6de1f3c-4
0.408

View
O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-58
0.404

View
O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-20
0.402

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-56
0.400

View
C[C@@]1(c2cccc(Cl)c2)CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1=O

VLA-UCB-eb340134-2
0.398

View
O=C(Nc1ccccc1N1CCCCC1)c1cc(=O)[nH]c2ccccc12

KRI-MAR-d2e3ef86-12
0.398

View
O=C(NC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-7
0.393

View
O=C(NCCNc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-4
0.386

View
O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-5
0.381

View
O=C(NCC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-6
0.380

View
COc1cccc2[nH]c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c12

MAT-POS-3b536971-2
0.380

View
CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1

BEN-DND-7e92b6ca-3
0.379

View
O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAT-POS-590ac91e-70
0.376

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)CC1

MAT-POS-590ac91e-61
0.375

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)cc1

MAT-POS-590ac91e-60
0.368

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)cc1

MAT-POS-590ac91e-65
0.365

View
O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-17
0.365

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAT-POS-590ac91e-68
0.362

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)c(C)c1

MAT-POS-590ac91e-63
0.351

View
O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.348

View
O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.348

View
COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCC1

DAR-DIA-8e329c92-5
0.347

View
O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.344

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1

MAT-POS-590ac91e-69
0.344

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1

MAT-POS-590ac91e-62
0.343

View
Cn1c(=O)n(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

ADA-UCB-b1b30a00-1
0.340

View
O=C(NNc1nc2ccccc2o1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-4
0.337

View
O=C(c1cc(=O)[nH]c2c1CCCC2)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-450cb4f9-2
0.337

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

MAT-POS-590ac91e-67
0.337

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)CC2)cc1

MAT-POS-590ac91e-66
0.337

View
Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.333

View
COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCCCC1

DAR-DIA-8e329c92-7
0.333

View
O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccccc12

MAT-POS-54c4bf04-1
0.330

View
COc1cccc(NCNC(=O)c2cc(=O)[nH]c3ccccc23)c1

DAR-DIA-8e329c92-10
0.330

View
COc1ccccc1O[C@H]1CC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-4
0.330

View
Cc1cccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCC4)CC2)c1

UNK-UNK-2ede4078-42
0.330

View
O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(C(=O)c3cc(=O)[nH]c5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-15
0.327

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

DAR-DIA-1a77c53a-1
0.327

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)c(C)c1

MAT-POS-590ac91e-64
0.327

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)cc1

MAT-POS-590ac91e-59
0.327

View
O=C(NC1CCOc2ccc(Cl)cc21)c1cc(=O)[nH]c2ccccc12

ALP-POS-bea7b391-1
0.323

View
COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-2
0.323

View

Discussion:

Contributor: Matt Robinson, PostEra - Tue, 14 Apr 2020 08:48:27 +0000