Submission Details

ALF-EVA-0b412456
Molecule(s):
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(Cl)cc12

ALF-EVA-0b412456-1

O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(Cl)cc12

3-aminopyridine-like Check Availability on Manifold View
COc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-2

COc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-3

Cc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

3-aminopyridine-like Check Availability on Manifold View
CCc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-4

CCc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

3-aminopyridine-like Check Availability on Manifold View
NCc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-5

NCc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

3-aminopyridine-like Check Availability on Manifold View
CNc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-6

CNc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2cc(OCC3CC3)ccc12

ALF-EVA-0b412456-7

O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2cc(OCC3CC3)ccc12

3-aminopyridine-like Check Availability on Manifold View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(C3CNC3)cc12

ALF-EVA-0b412456-8

O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(C3CNC3)cc12

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 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-3b848b35-2.

Inspired By:
Discussion:

Contributor: Alfie Brennan, Evariste Technologies - Wed, 20 Jan 2021 10:36:56 +0000