Molecule Details

MAT-POS-5369c344-6 View Submission
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3cccnc3)cc(Cl)cc21
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3cccnc3)cc(Cl)cc21
MW: 445.12
Fraction sp3: 0.16
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 73.34
cLogP: 5.37
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 24.9397469337591
Order Status
Ordered: 2021-03-07
Synthesis Location: enamine
Shipped: 2021-04-07

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

EDJ-MED-e4b030d8-7

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-19
0.833

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

MAT-POS-5369c344-3
0.833

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccncc3)cc(Cl)cc21

MAT-POS-5369c344-7
0.816

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-22
0.745

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccn3)cc(Cl)cc21

MAT-POS-5369c344-5
0.745

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

MAT-POS-5369c344-4
0.735

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-12
0.735

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OCCCO)cc(Cl)cc21

LAU-MED-88a3970a-3
0.730

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(OCCCO)cc(Cl)cc21

LAU-MED-88a3970a-4
0.730

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCC3CC3)cc(Cl)cc21

MAT-POS-5369c344-1
0.727

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OCCO)cc(Cl)cc21

LAU-MED-88a3970a-1
0.727

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(OCCO)cc(Cl)cc21

LAU-MED-88a3970a-2
0.727

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCC3CC3)cc(Cl)cc21

DAR-DIA-0587064e-15
0.727

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COCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-17
0.720

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(F)(F)F)cc(Cl)cc21

DAR-DIA-0587064e-10
0.709

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(F)(F)F)cc(Cl)cc21

MAT-POS-5369c344-2
0.709

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-20
0.705

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccc(F)cc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-24
0.701

View
NS(=O)(=O)c1cc(COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)no1

KAD-UNI-877d7bed-19
0.697

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

MAT-POS-43fe65f4-1
0.684

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.684

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.684

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

EDJ-MED-e4b030d8-7
0.684

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CC(=O)NCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

NAU-LAT-0543f7f2-10
0.679

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O=C(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)Nc1cnccn1

KAD-UNI-877d7bed-15
0.679

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NC(=O)C(O)(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)c1ccccc1

KAD-UNI-877d7bed-1
0.676

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NS(=O)(=O)c1ccc(OCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cc1

KAD-UNI-877d7bed-2
0.667

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(=O)N3CCOCC3)cc(Cl)cc21

KAD-UNI-877d7bed-10
0.664

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NS(=O)(=O)c1ccc(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cc1

KAD-UNI-877d7bed-13
0.661

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCN3C(=O)CCC3=O)cc(Cl)cc21

KAD-UNI-877d7bed-16
0.661

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-4
0.650

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCS(=O)(=O)CCCO)cc(Cl)cc21

KAD-UNI-877d7bed-18
0.649

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O=C1NC(=O)C(CCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1

KAD-UNI-877d7bed-12
0.643

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CC(=O)N1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CC1

KAD-UNI-877d7bed-8
0.643

View
O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-50c39ae8-8
0.642

View
O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@H]3C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-05e51b3f-11
0.642

View
O=C(CCNC(=O)C(F)(F)F)COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

KAD-UNI-877d7bed-14
0.640

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CC(C)(O)C1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)C1

KAD-UNI-877d7bed-11
0.640

View
Cc1cc(=O)n2nc(COc3cc(Cl)cc4c3OCCC4C(=O)Nc3cncc4ccccc34)nc2[nH]1

KAD-UNI-877d7bed-7
0.639

View
CS(=O)(=O)c1ccc(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cn1

KAD-UNI-877d7bed-5
0.635

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCOC3CCS(=O)(=O)CC3)cc(Cl)cc21

KAD-UNI-877d7bed-6
0.632

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N#CC1(NC(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CCC1

KAD-UNI-877d7bed-17
0.626

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COC(=O)C1=NOC(C)(COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)C1

KAD-UNI-877d7bed-20
0.626

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Cn1cc(CN2CC2COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cn1

KAD-UNI-877d7bed-9
0.613

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

ALP-UNI-3735e77e-2
0.610

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

RAL-THA-05e671eb-16
0.610

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(O)cc(Cl)cc21

ALP-POS-ce760d3f-1
0.604

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-3
0.604

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-5
0.604

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-5
0.602

View
Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-18
0.598

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(Cl)cc21

RAL-THA-05e671eb-17
0.598

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)CN3)cc(Cl)cc21

DAR-DIA-23e5a6a0-4
0.596

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-2
0.593

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(CCCCO)cc(Cl)cc21

LAU-MED-88a3970a-8
0.589

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CCCCO)cc(Cl)cc21

LAU-MED-88a3970a-7
0.589

View
Cn1c(=O)c2c(ncn2CCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)n(C)c1=O

KAD-UNI-877d7bed-4
0.589

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-1
0.588

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CCCO)cc(Cl)cc21

LAU-MED-88a3970a-5
0.585

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(CCCO)cc(Cl)cc21

LAU-MED-88a3970a-6
0.585

View
O=C(Nc1cncc2ccccc12)C1CCOc2c1cc(Cl)cc2C(F)(F)CO

MIC-UNK-08fa0751-1
0.583

View
N#Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-1
0.581

View
N#Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-20
0.581

View
COCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-14
0.578

View
COCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-13
0.578

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-18
0.577

View
CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-10
0.569

View
CNC(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-18
0.569

View
NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-16
0.569

View
CNC(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-17
0.569

View
NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-15
0.569

View
CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-9
0.569

View
O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1

DAR-DIA-6a508060-5
0.568

View
CNCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-11
0.564

View
CNCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-12
0.564

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cccc21

RAL-THA-05e671eb-21
0.560

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-10
0.558

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-5
0.553

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-8
0.553

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

RAL-THA-05e671eb-25
0.553

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-2
0.553

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

EDJ-MED-12f7f543-1
0.553

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-8
0.548

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-7
0.543

View
O=C(Nc1cncc2ccccc12)C1CCOc2c1ccc(Cl)c2Cl

ALP-POS-869ac754-2
0.539

View
COc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-23
0.538

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

MAT-POS-b3e365b9-1
0.538

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.538

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.538

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

MAT-POS-b3e365b9-2
0.538

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-6
0.534

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(F)cc21

ALP-POS-c86619f0-1
0.533

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CC4)CN3)cc(Cl)cc21

DAR-DIA-23e5a6a0-9
0.529

View
CCCOc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-13
0.527

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-23
0.526

View
CC1(C)O[C@@H]2[C@@H](COc3cc(Cl)cc4c3OCCC4C(=O)Nc3cncc4ccccc34)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1

KAD-UNI-877d7bed-3
0.526

View
O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CCO3)N1

FRA-DIA-b66f7109-3
0.522

View
COCCOc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-16
0.518

View
O=C(Nc1cncc2ccccc12)C1CCOc2c1cc(Cl)c(F)c2OCc1ccc(F)cc1Cl

DAR-DIA-0587064e-26
0.517

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

ALP-POS-869ac754-1
0.514

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Discussion:

Contributor: Matt Robinson, PostEra - Sun, 07 Mar 2021 23:52:13 +0000