Submission Details

ALF-EVA-5b152d2f
Molecule(s):
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1

O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ALF-EVA-5b152d2f-2

Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-3

O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4

O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

O=C(Nc1cncc2cc(C3CCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-5

O=C(Nc1cncc2cc(C3CCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6

C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-7

O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2cc(CC3CC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-8

O=C(Nc1cncc2cc(CC3CC3)ccc12)[C@@H]1CCOc2ccc(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 (docking checked by eye in this case). Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was MAT-POS-b3e365b9-1.

Inspired By:
Discussion:

Contributor: Alfie Brennan, Evariste Technologies - Tue, 12 Jan 2021 17:40:43 +0000