Molecule Details

COc1ccccc1OCCC(=O)Nc1cncc2ccccc12
Assayed Check Availability on Manifold
Molecular Properties
SMILES:
COc1ccccc1OCCC(=O)Nc1cncc2ccccc12
MW: 322.13
Fraction sp3: 0.16
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 60.45
cLogP: 3.65
Covalent Warhead:
Covalent Fragment:
Activity Data
IC50 (µM) - Fluorescence: 93.555549802178
IC50 (µM) - RapidFire: 85.41109109827
pIC50 (µM) - Fluorescence 4.02893044464744
Order Status
Ordered: 2020-09-14
Synthesis Location: enamine
Shipped: 2020-10-13

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

BEN-DND-7e92b6ca-4

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

ADA-UCB-6c2cb422-1

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

MAT-POS-916a2c5a-4

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.531

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.524

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.524

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

MAR-UCB-f313ec4d-1
0.518

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CN(C=O)CC(=O)Nc1cncc2ccccc12

MAK-UNK-919546f0-5
0.507

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.494

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.494

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COc1c(Cl)cccc1CCCC(=O)Nc1cncc2ccccc12

IVS-FNM-f9a14d04-1
0.483

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.481

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

ADA-UCB-6c2cb422-1
0.481

View
O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.480

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

PET-UNK-c9c1e0d8-1
0.475

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C#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-c9c1e0d8-2
0.470

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.463

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.463

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.463

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.463

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.463

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CCC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-2
0.459

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NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.459

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.457

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O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-2
0.457

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CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.453

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CSC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-4
0.453

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O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.452

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.449

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CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.447

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.446

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.446

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Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21

ALP-POS-f13221e1-1
0.443

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-12
0.442

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-ffc90da7-2
0.442

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O=C(CC1CCCC(C(F)F)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-8
0.442

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.440

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O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.439

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CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O

RAL-THA-065e0743-1
0.438

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O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-48
0.437

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O=C(CC1CCCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-26
0.437

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O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-47
0.432

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O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-49
0.432

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O=C(CC1CCCC(C2CC2)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-1
0.432

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.429

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.427

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CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-5
0.427

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O=C(Cc1cccc(C(F)F)c1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-11
0.424

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O=C(Cc1cccc(Cl)c1CO)Nc1cncc2ccccc12

MAK-UNK-c749d764-32
0.419

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N#CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-59
0.418

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CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-11
0.418

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CS(=O)(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-9
0.418

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NS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-10
0.416

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O=C(Cc1cc(Cl)cc(C(=O)NO)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-13
0.416

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O=C(Cc1cc(Cl)cc(-c2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-7
0.409

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COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1

EDJ-MED-50011917-3
0.408

View
N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.404

View
O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.404

View
O=C(Cc1cc(Cl)cc(-c2nnc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-8
0.404

View
O=C(Cc1cc(Cl)cc(OCc2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-1
0.404

View
O=C(Cc1cc(Cl)cc(OCc2ncn[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-2
0.404

View
Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.402

View
N[C@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-4
0.395

View
NC(C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-919546f0-2
0.395

View
N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-3
0.395

View
O=C(Cc1cc(Cl)cc(CNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-4
0.394

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O=C(Cc1cc(Cl)cc2c1OCC2)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-3
0.394

View
O=C(Cc1cc(Cl)cc(CC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-1
0.394

View
O=C(Cc1cc(Cl)cc(OC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-cf04cb02-1
0.392

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Cc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1OC1CC(=O)N1

EDJ-MED-50011917-2
0.390

View
O=C(Cc1cc(Cl)cc(CNCC(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-3
0.389

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COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-2
0.388

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-7
0.388

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.388

View
O=C(Cc1cc(Cl)cc(OC2CCC(=O)N2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-1
0.386

View
O=C(Cc1cc(Cl)cc(Oc2ccc[nH]c2=O)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-12
0.386

View
COc1cc(Cl)cc2c1OC[C@H](C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-25
0.386

View
COc1cc(Cl)cc2c1OC[C@@H](C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-26
0.386

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O=C(Nc1cncc2ccccc12)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-11
0.386

View
O=C(Cc1cc(Cl)cc(CC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-50011917-1
0.385

View
CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-55
0.385

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

ALP-POS-3b848b35-2
0.384

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-7320d5d2-1
0.384

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

MAT-POS-3b92565d-3
0.384

View
O=C(Cc1cc(Cl)cc(C(F)(F)C2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-2
0.384

View
O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6
0.384

View
Cn1cnc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)n1

MIC-UNK-bcd487e9-10
0.381

View
O=C(Cc1cc(Cl)cc(Cc2ccn[nH]2)c1)Nc1cncc2ccccc12

PET-UNK-372a2f82-1
0.381

View
O=C(Cc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-2
0.380

View
COc1cc(Cl)cc2c1OC[C@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-1
0.380

View
COc1cc(Cl)cc2c1OC[C@@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-2
0.380

View
COc1cc(Cl)cc2c1OCC(C)(C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-27
0.380

View
COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12

DAR-DIA-8e329c92-3
0.378

View
O=C(Cc1cc(Cl)cc(CCNCC(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-1
0.378

View
CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-57
0.376

View
CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-56
0.376

View
CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-58
0.376

View
O=C(Cc1cc(Cl)cc(CCNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-2
0.374

View
COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

DAR-DIA-8e329c92-2
0.374

View
CNC(COC(C)C)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-7
0.367

View
CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-60
0.365

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7
0.365

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

EDJ-MED-00c1612e-1
0.363

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Discussion: