Molecule Details

MAT-POS-f7918075-5 View Submission
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12
Molecular Properties
SMILES:
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12
MW: 297.07
Fraction sp3: 0.06
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 54.88
cLogP: 3.46
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-047-565-179
Activity Data
IC50 (µM) - Fluorescence: 4.2732635771199
IC50 (µM) - RapidFire: 2.13050080931241
Order Status
Ordered: 2020-08-18
Synthesis Location: enamine
Shipped: 2020-09-01

O=C(Nc1cncc2cnccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-5

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CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1

PET-UNK-1e13ef09-2

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O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-6

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-1

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COc1cc2c(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cn1

PET-UNK-1e13ef09-3

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COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1

PET-UNK-1e13ef09-4

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CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-6

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CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-5

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CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-8

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COc1cc2cncc(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1

PET-UNK-b566c0b0-4

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COc1cc2c(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cn1

PET-UNK-b566c0b0-3

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CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-9

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CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(=O)(=O)N(C)C)Cc2ccccc21

PET-UNK-b566c0b0-7

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CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-2

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CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-1

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.706

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccncc12

VLA-UNK-82501c2c-2
0.696

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.667

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CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-22
0.662

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(CO)cc12

MAT-POS-90fd5f68-40
0.644

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Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

RUB-POS-1325a9ea-4
0.644

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)O)cc12

MAT-POS-90fd5f68-37
0.635

View
NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-19
0.627

View
COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-8df914d1-1
0.627

View
COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1
0.627

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CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-25
0.618

View
CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-d899bab6-1
0.618

View
NS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-29
0.610

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CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-20
0.610

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COCc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-39
0.603

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-29385cc1-3
0.600

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-6
0.600

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CS(C)(=O)=Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-27
0.595

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CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-21
0.595

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CNS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-35
0.595

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(O)ccc12

MAT-POS-bb423b95-8
0.595

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC

MAT-POS-c20a539d-2
0.592

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1

PET-UNK-f4e47ebd-2
0.590

View
CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-d899bab6-3
0.590

View
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-f4e47ebd-1
0.590

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12

MAT-POS-bb423b95-9
0.589

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OC(F)(F)F)cc12

MAT-POS-90fd5f68-24
0.588

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-30
0.588

View
CS(=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-7fb4f80a-2
0.588

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11
0.587

View
CN(C)S(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-36
0.580

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CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-4
0.577

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(F)F)ccc12

MAT-POS-c0609ef7-1
0.577

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Cc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

RUB-POS-1325a9ea-5
0.573

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CCS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-c20a539d-7
0.573

View
CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)S(C)(=O)=O

MAT-POS-90fd5f68-28
0.573

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCC(F)(F)F)cc12

MAT-POS-90fd5f68-23
0.573

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12

MAT-POS-90fd5f68-38
0.571

View
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1Cl

PET-UNK-b38839dc-2
0.570

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)NC3CC3)cc12

MAT-POS-90fd5f68-26
0.566

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.566

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.566

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.565

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.565

View
NC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-1
0.564

View
CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-d899bab6-2
0.562

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.562

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c(F)cccc12

JIN-POS-6dc588a4-13
0.560

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12

JIN-POS-6dc588a4-22
0.560

View
COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

JIN-POS-6dc588a4-18
0.558

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.557

View
N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-5
0.557

View
CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-4
0.557

View
CN(C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-7
0.557

View
COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-1
0.557

View
N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-6314f867-2
0.557

View
NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-abfda500-5
0.556

View
CC1(C)Oc2cc3cncc(NC(=O)Cc4cccc(Cl)c4)c3cc2O1

MAT-POS-c20a539d-3
0.556

View
NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.556

View
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-b38839dc-1
0.556

View
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

MAT-POS-29385cc1-1
0.556

View
CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-31
0.553

View
NS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-11
0.550

View
COCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-41
0.550

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.549

View
CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-2
0.543

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OC(F)(F)F)ccc12

MAT-POS-90fd5f68-6
0.543

View
CS(=O)(=O)Nc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-c6bcc80b-7
0.542

View
COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.541

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ncc12

RUB-POS-1325a9ea-13
0.539

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2occc12

PET-UNK-7f7e354d-7
0.539

View
CN(C)C(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-3
0.537

View
CNS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-17
0.537

View
CS(C)(=O)=Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-9
0.537

View
CCS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-8
0.537

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(S(=O)(=O)NO)ccc12

MIC-UNK-9dc9fcd1-1
0.537

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.534

View
CN(C)CCCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-33
0.534

View
CC(CNCCCO)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAK-UNK-ffc90da7-6
0.533

View
NS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ALP-POS-95b75b4d-7
0.533

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12

MAT-POS-bb423b95-2
0.532

View
Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-3
0.532

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2oncc12

PET-UNK-b1ef24dc-3
0.532

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ccc12

JIN-POS-6dc588a4-12
0.532

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2sncc12

PET-UNK-b1ef24dc-4
0.532

View
Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-3
0.532

View
CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-12
0.530

View
CS(=O)(=O)Oc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-7fb4f80a-3
0.529

View
NC(=O)CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-fbef42b7-1
0.529

View
O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.529

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.528

View
N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.527

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Br)c12

MIC-UNK-51049f1a-6
0.526

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-2
0.526

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Cl)c12

EDJ-MED-6ab52e52-1
0.526

View
Cn1ncc2c(NC(=O)Cc3cccc(Cl)c3)cncc21

RUB-POS-1325a9ea-15
0.526

View
CN(c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1)S(C)(=O)=O

MAT-POS-90fd5f68-10
0.524

View
CS(=O)(=O)Oc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-7fb4f80a-1
0.524

View
CN(C)S(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-18
0.524

View
CNC(=O)CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-fbef42b7-2
0.523

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Discussion:

Contributor: Matt Robinson, PostEra - Tue, 18 Aug 2020 05:00:53 +0000