Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3962696

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)NC[C@H](C)Nc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3962696
Phase Preclinical
Structure Type MOL
InChI Key HKXKEELLDFNXRA-ZDUSSCGKSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

540.0
MW (Da)
3.91
ALogP
9
HBA
3
HBD
140.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClFN7O4S
MW 540.02
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.48

Activity Summary

IC50 7 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.54 8.3683 2.9 6
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 2.9 nM 8.54 Inhibition of B-Raf V600E mutant (unknown origin) using biotinylated Mek substra... -
Serine/threonine-protein kinase B-raf IC50 = 2.9 nM 8.54 Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 μM) and biot... -
Serine/threonine-protein kinase B-raf IC50 = 2.9 nM 8.54 Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... -
Serine/threonine-protein kinase B-raf IC50 = 2.9 nM 8.54 Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... -
Serine/threonine-protein kinase B-raf IC50 = 2.9 nM 8.54 Amplified Luminescence Proximity Homogeneous Assay: The B-Raf kinase activity re... -
Serine/threonine-protein kinase B-raf IC50 = 31.0 nM 7.51 Inhibition of B-Raf V600E mutant in human A375 cells harboring B-Raf V600E mutan... -
Mitogen-activated protein kinase 14 IC50 = 690.0 nM 6.16 Inhibition of IL1-beta-induced p38alpha phosphorylation in human A549 cells pre-... -

Data from ChEMBL 36 via Core Engine