Molecule Details

BEN-DND-f2e727cd-5 View Submission
O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21
MW: 337.1
Fraction sp3: 0.16
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 54.02
cLogP: 3.71
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 1.95339355753679
IC50 (µM) - RapidFire: 2.79519689048038
Order Status
Ordered: 2020-11-16
Synthesis Location: enamine
Shipped: 2021-02-17

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

MAT-POS-b3e365b9-1

View
N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-162c14b2-1

View
N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

PET-UNK-162c14b2-2

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-8

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-7

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-4

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-3

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-2

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-1

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

PET-UNK-1b92fa34-6

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-5

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncon2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-15

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncon2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-12

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncno2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-11

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncno2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-10

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncno2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-8

View
CC(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-3

View
CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-2

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C(C)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-1

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2nnco2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-6

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2nnco2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-4

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncon2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-14

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncno2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-9

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2nnco2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-7

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2nnco2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-5

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncon2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-13

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-1
1.000

View
O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

MAT-POS-d8472c4f-5
1.000

View
O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5
1.000

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-14
0.716

View
O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

ALP-UNI-c3ef0aba-2
0.647

View
O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

BEN-DND-f2e727cd-4
0.647

View
O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

ALP-POS-477dc5b7-1
0.628

View
O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

MIC-UNK-91acba05-4
0.628

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-1
0.624

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-1
0.614

View
CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-2
0.611

View
CC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-2
0.611

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

BEN-DND-f2e727cd-6
0.607

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-1
0.607

View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-1
0.602

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-22e8b45a-1
0.602

View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-2
0.602

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ROB-UNI-322e8f70-3
0.602

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1
0.602

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-15
0.600

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-a577c8a2-1
0.596

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-af1eef35-3
0.596

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-d6f8d3c6-1
0.596

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-e18764cb-2
0.596

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-2
0.593

View
COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-19
0.593

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-3
0.593

View
NC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-3
0.593

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4
0.593

View
COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-6e4c80cf-1
0.593

View
CC(C)(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-27
0.585

View
CNC(=O)C(C)(C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-12c4873b-3
0.585

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-26
0.585

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.581

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.581

View
O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.581

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.581

View
N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-162c14b2-1
0.581

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-21
0.581

View
NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-25
0.581

View
N#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-61f37a1a-12
0.581

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-c40d95bc-2
0.581

View
CN(C)C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-18
0.581

View
O=C(Nc1cncc2ccccc12)C1CN(CS(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21

RAL-THA-ee48ba5f-6
0.576

View
CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-6
0.574

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-1
0.574

View
C#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-e9a22d5d-1
0.574

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-3
0.574

View
O=C(Nc1cncc2ccccc12)C1CN(C(=O)C2CC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-17
0.574

View
CNC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-5
0.574

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CNC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-14
0.570

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCNCC2)Cc2ccc(Cl)cc21

BEN-DND-32596b04-1
0.570

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-5
0.568

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)Cc2ccc(Cl)cc21

MIC-UNK-482af05e-2
0.568

View
CC(C)(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-d61f3ea6-2
0.568

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-2
0.568

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-23
0.568

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-4
0.568

View
CS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-5
0.568

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-022eab87-1
0.568

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2COC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-7
0.567

View
N#CCC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-33
0.567

View
O=C1CC(N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

EDJ-MED-12c4873b-7
0.566

View
O=C1C[C@H](N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

RAL-THA-952697e1-1
0.566

View
O=C1C[C@@H](N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

RAL-THA-952697e1-2
0.566

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCC2O)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-13
0.562

View
O=C(Nc1cncc2ccccc12)C1CN(C(=O)CCO)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-35
0.562

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)C(F)F)Cc2ccc(Cl)cc21

BRU-THA-98e973b9-1
0.562

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CF)Cc2ccc(Cl)cc21

BRU-THA-d60fe444-1
0.562

View
NS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-4
0.562

View
CNC(=O)[C@H](C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-1
0.561

View
CNC(=O)[C@@H](C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-3
0.561

View
CNC(=O)C(C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-14
0.561

View
CCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-20
0.557

View
CCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-6e4c80cf-2
0.557

View
CN/C(F)=C/N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

CLI-TLC-3a13eaf2-1
0.557

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CC(O)C2)Cc2ccc(Cl)cc21

BEN-DND-32596b04-7
0.557

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21

EDJ-MED-1981ceba-2
0.557

View
CN(C)C(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-24
0.557

View
COC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-22
0.557

View
O=C(Nc1cncc2ccccc12)C1CN(CCC(F)F)Cc2ccc(Cl)cc21

MIC-UNK-482af05e-1
0.557

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCCC2O)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-9
0.556

View
O=C(Nc1cncc2ccccc12)C1CN(c2ncc[nH]2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-32
0.556

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)[C@@H]2CCC[C@H]2O)Cc2ccc(Cl)cc21

MAT-POS-61f37a1a-2
0.556

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-66a736cf-1
0.556

View
O=C(Nc1cncc2ccccc12)C1NCCc2ccc(Cl)cc21

MAT-POS-fb82b63d-1
0.556

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-14
0.556

View
O=C(Nc1cncc2ccccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-13
0.556

View
COCS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-af70882d-4
0.556

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-91acba05-3
0.556

View
CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-af70882d-3
0.556

View
CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-6
0.556

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-1
0.554

View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-4
0.554

View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-3
0.554

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CC2)Cc2ccc(Cl)cc21

MAT-POS-5cd9ea36-2
0.551

View
CCNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-17
0.551

View
O=C(Nc1cncc2ccccc12)C1CN(c2c(O)c(=O)c2=O)Cc2ccc(Cl)cc21

DAR-DIA-4987d2cd-2
0.551

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CCO)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-5
0.551

View
COCCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-28
0.551

View

Discussion:

Contributor: Benjamin Perry, DNDI - Thu, 05 Nov 2020 15:53:32 +0000