Molecule Details

VLA-UCB-00f2c2b3-7 View Submission
O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12
Molecular Properties
SMILES:
O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12
MW: 285.07
Fraction sp3: 0.07
HBA: 2
HBD: 2
Rotatable Bonds: 3
TPSA: 57.78
cLogP: 3.4
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule Ultimate: CYQCEAJKJVOFMS-UHFFFAOYSA-N
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 23.6029100682607
Order Status
Ordered: 2020-06-20
Synthesis Location: mcule
Shipped: 2020-08-12

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

RUB-POS-1325a9ea-13
0.629

View
Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.567

View
O=C(Cc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

MAT-POS-199e2e7c-2
0.554

View
O=C(Cc1cccc(Cl)c1)Nc1cccc2cn[nH]c12

EDJ-MED-c8e7a002-12
0.548

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Cc1c(NC(=O)Cc2cccc(Cl)c2)cn[nH]c1=O

MIC-UNK-d935700b-1
0.521

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cn[nH]c12

RUB-POS-1325a9ea-12
0.520

View
Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.500

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c(=O)c1C1CC1

MIC-UNK-d935700b-2
0.494

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.486

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

JAN-GHE-5a013bed-10
0.486

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

PET-UNK-7f7e354d-7
0.481

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c2ccccc12

JIN-POS-6dc588a4-5
0.480

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

ALP-POS-95b75b4d-8
0.479

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

SAM-UNK-2684b532-13
0.479

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

JIN-POS-6dc588a4-12
0.474

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.474

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.474

View
Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-17
0.473

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

ALP-POS-95b75b4d-6
0.472

View
Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.472

View
O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1

MIC-UNK-66895286-1
0.471

View
C=Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-1
0.467

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

PET-UNK-8df914d1-3
0.466

View
O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.464

View
O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-1
0.462

View
O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

ROB-UNI-daaf9793-1
0.462

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.461

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

SAM-UNK-2684b532-11
0.461

View
Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.459

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.458

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O=C(Cc1cccc(Cl)c1)Nc1cnc(C(F)F)c2ccccc12

JOH-UNI-6fede743-1
0.456

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12

EDJ-MED-c8e7a002-16
0.456

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

PET-UNK-b1ef24dc-3
0.456

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

ADA-UCB-6c2cb422-1
0.455

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C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-5
0.453

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.453

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

JOH-UNI-abfda500-5
0.453

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

JOH-UNI-abfda500-4
0.453

View
N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.453

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

ANN-UNI-98d2bf15-3
0.453

View
O=C(Cc1cccc(Cl)c1)Nc1nnn[nH]1

JAN-GHE-5a013bed-11
0.451

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MAT-POS-f7918075-4
0.450

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.450

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MIC-UNK-8971c93c-1
0.450

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

MAT-POS-bb423b95-1
0.449

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O=C(Cc1cccc(Cl)c1)Nc1cnc(F)c2ccccc12

RUB-POS-1325a9ea-17
0.449

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

MAT-POS-bb423b95-9
0.449

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

MAK-UNK-6ca90168-23
0.447

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCC2

EDJ-MED-976da9a6-1
0.446

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

MAT-POS-29385cc1-3
0.444

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

MAT-POS-c20a539d-6
0.444

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Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.444

View
Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.443

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

JIN-POS-6dc588a4-13
0.443

View
O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.443

View
O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

EDJ-MED-50fe53e8-2
0.443

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.443

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnoc12

PET-UNK-b1ef24dc-1
0.443

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

JIN-POS-6dc588a4-22
0.443

View
O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.443

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

JIN-POS-6dc588a4-4
0.442

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

SAM-UNK-2684b532-12
0.442

View
CC(C)(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-19
0.442

View
COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.442

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

MIC-UNK-51049f1a-5
0.439

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.438

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.438

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc[nH]c12

JIN-POS-6dc588a4-14
0.438

View
N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.438

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

RUB-POS-1325a9ea-5
0.438

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ncoc12

RUB-POS-1325a9ea-11
0.438

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.438

View
O=C(Cc1cccc(Cl)c1)Nc1cncn2cnnc12

EDJ-MED-076d6e64-1
0.438

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

PET-UNK-b1ef24dc-4
0.438

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

MAT-POS-bb423b95-8
0.438

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

ALP-POS-95b75b4d-7
0.436

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JOH-UNI-6fede743-3
0.436

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

MAT-POS-bb423b95-6
0.436

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JIN-POS-6dc588a4-19
0.436

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.432

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.432

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12

MAT-POS-f7918075-8
0.432

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

MAT-POS-f7918075-3
0.432

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

JIN-POS-6dc588a4-11
0.432

View
O=C(Cc1cccc(Cl)c1)Nc1cncn2ccnc12

RUB-POS-1325a9ea-8
0.432

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

RUB-POS-1325a9ea-15
0.432

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCO2

EDJ-MED-a364e151-2
0.432

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

MIC-UNK-08cd9c58-1
0.432

View
O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.431

View
O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.431

View
O=C(Cc1cccc(Cl)c1)Nc1cnn2ccccc12

JIN-POS-6dc588a4-9
0.430

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

EDJ-MED-6ab52e52-1
0.430

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

MIC-UNK-50cce87d-2
0.430

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.430

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.430

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

MIC-UNK-51049f1a-6
0.430

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

MAT-POS-c20a539d-3
0.430

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

MAT-POS-c0609ef7-1
0.429

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

RUB-POS-1325a9ea-1
0.427

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

MAT-POS-90fd5f68-40
0.427

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Discussion:

Contributor: Vladas Oleinikovas, UCB - Wed, 17 Jun 2020 05:36:01 +0000