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Compound Detail

CHEMBL3236464

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CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3236464
Phase Preclinical
Structure Type MOL
InChI Key VBLJFIYCXZTIPN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.70
ALogP
7
HBA
2
HBD
116.9
PSA (Ų)
0.66
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 C19H19N5O3S
MW 397.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.75

Activity Summary

IC50 2 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 9.52 8.87 0.3 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 191973.18 ng.hr.mL-1 Mus musculus
CL 13.0 mL.min-1.kg-1 Mus musculus
CL 1.6 mL.min-1.kg-1 Mus musculus
F 60.0 % Mus musculus
Vd 0.25 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 0.3 nM 9.52 Inhibition of full-length B-Raf V600E mutant (unknown origin) 24675381
Serine/threonine-protein kinase B-raf IC50 = 6.0 nM 8.22 Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK p... 24675381

Literature References

PubMed DOI Target Context # Activities
24675381 10.1016/j.bmcl.2014.03.007 Mus musculus 4
24675381 10.1016/j.bmcl.2014.03.007 NON-PROTEIN TARGET 3
24675381 10.1016/j.bmcl.2014.03.007 Serine/threonine-protein kinase B-raf 3
24675381 10.1016/j.bmcl.2014.03.007 Cyclin-dependent kinase 5/CDK5 activator 1 2
24675381 10.1016/j.bmcl.2014.03.007 Insulin-like growth factor 1 receptor 2
24675381 10.1016/j.bmcl.2014.03.007 Protein kinase C beta type 2
24675381 10.1016/j.bmcl.2014.03.007 Insulin receptor 2
24675381 10.1016/j.bmcl.2014.03.007 Ribosomal protein S6 kinase alpha-4 2
24675381 10.1016/j.bmcl.2014.03.007 cGMP-dependent protein kinase 1 2
24675381 10.1016/j.bmcl.2014.03.007 Unchecked 2
24675381 10.1016/j.bmcl.2014.03.007 AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 1
24675381 10.1016/j.bmcl.2014.03.007 Cytoplasmic tyrosine-protein kinase BMX 1
24675381 10.1016/j.bmcl.2014.03.007 Tyrosine-protein kinase BTK 1
24675381 10.1016/j.bmcl.2014.03.007 Ribosomal protein S6 kinase beta-1 1
24675381 10.1016/j.bmcl.2014.03.007 Aurora kinase A 1
24675381 10.1016/j.bmcl.2014.03.007 NUAK family SNF1-like kinase 1 1
24675381 10.1016/j.bmcl.2014.03.007 ALK tyrosine kinase receptor 1
24675381 10.1016/j.bmcl.2014.03.007 RAC-gamma serine/threonine-protein kinase 1
24675381 10.1016/j.bmcl.2014.03.007 RAC-alpha serine/threonine-protein kinase 1
24675381 10.1016/j.bmcl.2014.03.007 ADMET 1

Data from ChEMBL 36 via Core Engine