Submission Details

ALF-EVA-ced740bd
Molecule(s):
COc1c(Cl)ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

ALF-EVA-ced740bd-1

COc1c(Cl)ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

3-aminopyridine-like Check Availability on Manifold View
COc1cc(Cl)c2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

ALF-EVA-ced740bd-2

COc1cc(Cl)c2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccc(F)cc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-3

O=C(Nc1cncc2ccc(F)cc12)C1COc2ccc(F)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-4

O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

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

Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-f7918075-2.

Inspired By:
Discussion:

Contributor: Alfie Brennan, Evariste Technologies - Thu, 21 Jan 2021 16:30:55 +0000