Submission Details

ALF-EVA-b701bd13
Molecule(s):
CC(=O)Nc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-b701bd13-1

CC(=O)Nc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

3-aminopyridine-like Check Availability on Manifold View
CC(=O)Nc1ccc2c(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-b701bd13-2

CC(=O)Nc1ccc2c(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1CCNc2nc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-3

O=C(Nc1cncc2ccccc12)C1CCNc2nc(Cl)c(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-4

O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-5

O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALF-EVA-b701bd13-6

O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

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

Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 11/03/21, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-UNI-3735e77e-4.

Inspired By:
Discussion:

Contributor: Alfie Brennan, Evariste Technologies - Thu, 11 Mar 2021 09:47:58 +0000