Molecule Details

WIL-MOD-03b86a88-2 View Submission
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1
MW: 316.1
Fraction sp3: 0.29
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 51.22
cLogP: 3.34
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 19.0908832386134
IC50 (µM) - RapidFire: 56.9033370753229
Order Status
Ordered: 2020-08-16
Synthesis Location: enamine
Shipped: 2020-10-01

Oxetanes, thietanes

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

WIL-MOD-03b86a88-4
0.646

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

RAL-THA-6b94ceba-5
0.618

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

RAL-THA-6b94ceba-8
0.603

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

MAT-POS-c9973a83-1
0.600

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

RAL-THA-6b94ceba-12
0.590

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

NAU-LAT-0543f7f2-7
0.582

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

RAL-THA-6b94ceba-6
0.579

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

MAT-POS-044491d2-3
0.578

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

RAL-THA-6b94ceba-15
0.577

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

DAR-DIA-23e5a6a0-25
0.576

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

RAL-THA-6b94ceba-16
0.570

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

MAT-POS-e501d84c-1
0.568

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

RAL-THA-6b94ceba-7
0.564

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

RAL-THA-6b94ceba-13
0.564

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-26
0.563

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

MAT-POS-044491d2-1
0.560

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

MAT-POS-044491d2-4
0.554

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

NAU-LAT-0543f7f2-5
0.554

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

TRY-UNI-2eddb1ff-7
0.553

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

WIL-MOD-03b86a88-1
0.553

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-29
0.553

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

RAL-THA-6b94ceba-14
0.550

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

WIL-MOD-03b86a88-3
0.550

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

WIL-MOD-03b86a88-5
0.550

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.548

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.548

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCC(F)(F)C2O)c1

MAT-POS-044491d2-2
0.547

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

DAR-DIA-23e5a6a0-30
0.547

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

WIL-MOD-03b86a88-6
0.543

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

CHO-MSK-6e55470f-1
0.543

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

MAT-POS-500ca5bf-1
0.543

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

NAU-LAT-0543f7f2-1
0.541

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.541

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-23
0.540

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

MAT-POS-f42f3716-1
0.540

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

RAL-THA-6b94ceba-1
0.540

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

NAU-LAT-0543f7f2-6
0.537

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

RAL-THA-6b94ceba-9
0.537

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

RAL-THA-6b94ceba-2
0.534

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

CHO-MSK-6e55470f-5
0.534

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-24
0.534

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

RAL-THA-6b94ceba-11
0.530

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

MAT-POS-044491d2-7
0.529

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

NAU-LAT-0543f7f2-2
0.529

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

MAT-POS-f42f3716-3
0.528

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)CN2)c1

DAR-DIA-23e5a6a0-27
0.528

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-8
0.527

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-9
0.527

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

MAT-POS-f42f3716-6
0.523

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

RAL-THA-6b94ceba-3
0.523

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

RAL-THA-6b94ceba-4
0.523

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

RAL-THA-6b94ceba-10
0.518

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

ENA-ENA-cf881d10-1
0.518

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CCC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-21
0.516

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CCC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-22
0.516

View
Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.512

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3(C)CCO3)cc2)c1

MAT-POS-f42f3716-5
0.511

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2(C)CCC(F)(F)CC2)c1

MAT-POS-044491d2-6
0.506

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)CN2)c1

DAR-DIA-23e5a6a0-28
0.505

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2coc(C3CCCCC3)n2)c1

CHO-MSK-6e55470f-2
0.500

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nnc(C3CCCCC3)o2)c1

CHO-MSK-6e55470f-7
0.500

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

CHO-MSK-6e55470f-20
0.500

View
Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.500

View
C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1ccc([C@H]2C[C@@H]2C)o1

CHO-MSK-6e55470f-18
0.495

View
COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.495

View
Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2

BAR-COM-0f94fc3d-28
0.494

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

CHO-MSK-6e55470f-13
0.489

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

MAT-POS-f42f3716-4
0.489

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

CHO-MSK-6e55470f-19
0.485

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(S(C)(=O)=O)cc2Cl)c1

MAT-POS-f42f3716-2
0.484

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnn(C)c2C(F)F)c1

MAT-POS-f42f3716-7
0.484

View
Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.480

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)c2ccc(C#N)c([N+](=O)[O-])c2)c1

CHO-MSK-6e55470f-23
0.480

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2n[nH]c3ccccc23)c1

MAT-POS-173a45da-2
0.480

View
COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1

CHO-MSK-6e55470f-22
0.480

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.479

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(N4CCCCC4)(C2)C3)c1

MAT-POS-044491d2-5
0.479

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

MIC-UNK-ea979c74-3
0.479

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.475

View
C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1csc(C(C)C)n1

CHO-MSK-6e55470f-3
0.474

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

CHO-MSK-6e55470f-14
0.474

View
COc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-5
0.472

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(/C=C(/c2ccccc2)C(F)(F)F)c1

MAT-POS-f42f3716-8
0.468

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

MAT-POS-f42f3716-9
0.468

View
Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-6
0.467

View
Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-3
0.467

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2sc(NC(=O)OC(C)(C)C)nc2C)c1

CHO-MSK-6e55470f-11
0.465

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

NAU-LAT-30527ac5-2
0.465

View
CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.465

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

CHO-MSK-6e55470f-6
0.465

View
COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.463

View
Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.462

View
Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.462

View
Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.462

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.462

View
Cc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-1
0.461

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn(CCCN)nn2)c1

CHO-MSK-6e55470f-16
0.460

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OCc3ccccc3F)cc2)c1

CHO-MSK-6e55470f-21
0.460

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)N2CC[C@]3(CO)CCC[C@@H]23)c1

CHO-MSK-6e55470f-4
0.458

View
Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.458

View

Discussion:

Contributor: Willem Jespers, MODSIM Pharma AB - Fri, 03 Jul 2020 07:15:20 +0000