Submission Details

ALF-EVA-82cf4849
Molecule(s):
CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-1

CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(C3CC3)c(Cl)cc21

ALF-EVA-82cf4849-2

O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(C3CC3)c(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccc(Cl)cc12)C1(O)CCCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-3

O=C(Nc1cncc2ccc(Cl)cc12)C1(O)CCCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
COC1(C(=O)Nc2cncc3ccc(Cl)cc23)CCCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-4

COC1(C(=O)Nc2cncc3ccc(Cl)cc23)CCCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
Cc1nc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-5

Cc1nc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

3-aminopyridine-like Check Availability on Manifold View
CNc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-6

CNc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-7

N#Cc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

3-aminopyridine-like Check Availability on Manifold View
COC1(C(=O)Nc2cncc3ccc(S(N)(=O)=O)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-8

COC1(C(=O)Nc2cncc3ccc(S(N)(=O)=O)cc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

ALF-EVA-82cf4849-9

O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
NCc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-82cf4849-10

NCc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

3-aminopyridine-like Check Availability on Manifold View
COC1(C(=O)Nc2cncc3ccc(OC(F)F)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-11

COC1(C(=O)Nc2cncc3ccc(OC(F)F)cc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
COC1(C(=O)Nc2cncc3ccc(OC4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-12

COC1(C(=O)Nc2cncc3ccc(OC4COC4)cc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
COC1(C(=O)Nc2cncc3ccc(C4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-13

COC1(C(=O)Nc2cncc3ccc(C4COC4)cc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points.

Inspired By:
Discussion:

Contributor: Alfie Brennan, Evariste Technologies - Mon, 10 May 2021 12:44:20 +0000