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Compound Detail

CHEMBL3927112

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CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3927112
Phase Preclinical
Structure Type MOL
InChI Key LDNRMMCYKPMHQR-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
3.79
ALogP
7
HBA
2
HBD
101.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClFN6O2S
MW 438.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.59

Activity Summary

IC50 7 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.1 7.9367 8.0 6
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 8.0 nM 8.1 Inhibition of B-Raf V600E mutant (unknown origin) using biotinylated Mek substra... -
Serine/threonine-protein kinase B-raf IC50 = 8.0 nM 8.1 Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 μM) and biot... -
Serine/threonine-protein kinase B-raf IC50 = 8.0 nM 8.1 Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... -
Serine/threonine-protein kinase B-raf IC50 = 8.0 nM 8.1 Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... -
Serine/threonine-protein kinase B-raf IC50 = 8.0 nM 8.1 Amplified Luminescence Proximity Homogeneous Assay: The B-Raf kinase activity re... -
Serine/threonine-protein kinase B-raf IC50 = 76.0 nM 7.12 Inhibition of B-Raf V600E mutant in human A375 cells harboring B-Raf V600E mutan... -
Mitogen-activated protein kinase 14 IC50 = 17000.0 nM 4.77 Inhibition of IL1-beta-induced p38alpha phosphorylation in human A549 cells pre-... -

Data from ChEMBL 36 via Core Engine