Molecule Details

EDG-MED-0da5ad92-7 View Submission
CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C
Molecular Properties
SMILES:
CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C
MW: 332.13
Fraction sp3: 0.33
HBA: 3
HBD: 1
Rotatable Bonds: 7
TPSA: 51.22
cLogP: 4.4
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-047-567-645
Activity Data
IC50 (µM) - Fluorescence: 24.7824039514023
IC50 (µM) - RapidFire: 15.6858265095757
Order Status
Ordered: 2020-05-17
Synthesis Location: enamine
Shipped: 2020-09-09

Aliphatic long chain

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.500

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.487

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.487

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.487

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.487

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COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.481

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1

RAL-THA-6b94ceba-6
0.481

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1

WIL-MOD-03b86a88-3
0.476

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.471

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2cc[nH]c12

NAU-LAT-30527ac5-2
0.465

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1

WIL-MOD-03b86a88-2
0.465

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.464

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

WIL-MOD-03b86a88-5
0.459

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(C)(=O)=O)c1

RAL-THA-6b94ceba-12
0.459

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CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-14
0.459

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.459

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.459

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.457

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.456

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CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

NAU-LAT-0543f7f2-1
0.456

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(N)(=O)=O)c1

NAU-LAT-0543f7f2-7
0.453

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CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-7
0.452

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.452

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.449

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.449

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1

RAL-THA-6b94ceba-9
0.448

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1

RAL-THA-6b94ceba-15
0.447

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Cc1ccncc1NC(=O)Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-4
0.446

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCNS(C)(=O)=O)c1

NAU-LAT-0543f7f2-2
0.446

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NCC(C)(C)C#N)c1

MAT-POS-044491d2-7
0.444

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1

RAL-THA-6b94ceba-11
0.443

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.443

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CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-16
0.442

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1

RAL-THA-6b94ceba-1
0.441

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc[nH]2)c1

RAL-THA-6b94ceba-3
0.441

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CCc1cc(F)ccc1-c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-f42f3716-4
0.441

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.440

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.440

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2oc(S(N)(=O)=O)cc12

NAU-LAT-0543f7f2-8
0.440

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.439

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(N)(=O)=O)c1

WIL-MOD-03b86a88-6
0.437

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.436

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Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.435

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2C(C(F)(F)F)C2C(F)(F)F)c1

MAT-POS-044491d2-4
0.433

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.432

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.432

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-6
0.432

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.431

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.430

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.430

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2COC2)c1

WIL-MOD-03b86a88-4
0.429

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OC(F)F)cc2F)c1

CHO-MSK-6e55470f-13
0.429

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(C2)C3)c1

MAT-POS-e501d84c-1
0.427

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.427

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn[nH]2)c1

RAL-THA-6b94ceba-4
0.426

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.425

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.425

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.424

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.423

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.423

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.422

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncn[nH]2)c1

RAL-THA-6b94ceba-2
0.421

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.421

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.420

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-7
0.419

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

WIL-MOD-03b86a88-1
0.419

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1

VLA-UCB-00f2c2b3-2
0.419

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CC(=O)NCC[C@H]1COc2c(CC(=O)Nc3cnccc3C)cc(Cl)cc21

MIC-UNK-ea979c74-3
0.418

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.418

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnn[nH]2)c1

ENA-ENA-cf881d10-1
0.418

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnc[nH]2)c1

RAL-THA-6b94ceba-10
0.418

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

TRY-UNI-714a760b-20
0.417

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COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1

MAT-POS-f42f3716-3
0.417

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Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.417

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COc1cc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)ccc1OC(F)F

CHO-MSK-6e55470f-14
0.416

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.416

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-30
0.415

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Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21

BAR-COM-0f94fc3d-41
0.414

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-0543f7f2-3
0.412

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Cc1ccncc1NC(=O)Cc1cccc(OCc2cccc(Cl)c2)n1

RIT-AID-a492ba81-1
0.412

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-30527ac5-5
0.412

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cc(-c3ccc(Cl)cc3)no2)c1

CHO-MSK-6e55470f-19
0.412

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COc1ccc2ccccc2c1COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-20
0.412

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.411

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.411

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.411

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3CC3(F)F)cc2)c1

MAT-POS-f42f3716-1
0.411

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-25
0.411

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.410

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Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.410

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COc1ccc(-c2csc(CC(=O)Nc3cnccc3C)n2)cc1

GAB-REV-70cc3ca5-15
0.409

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CC2C(F)(F)F)c1

MAT-POS-044491d2-3
0.409

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1

MAT-POS-f42f3716-6
0.409

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCCC2O)c1

MAT-POS-044491d2-1
0.409

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc2c(CCNS(C)(=O)=O)c[nH]c12

NAU-LAT-0543f7f2-4
0.408

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CCOC(=O)c1cc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n[nH]1

MAT-POS-f42f3716-9
0.408

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOC[C@H]2C)c1

CHO-MSK-6e55470f-1
0.408

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn[nH]c2-c2ccccc2)c1

CHO-MSK-6e55470f-6
0.408

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOCC2C)c1

MAT-POS-500ca5bf-1
0.408

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.407

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Discussion:

Contributor: Ed Griffen, MedChemica - Tue, 12 May 2020 12:58:56 +0000