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

CHEMBL3960348

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
COc1cc(F)ccc1-c1nc(Nc2cccc(CS(C)(=O)=NC#N)c2)ncc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960348
Phase Preclinical
Structure Type MOL
InChI Key PMIUHCUGSNZOBV-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
4.25
ALogP
7
HBA
1
HBD
100.3
PSA (Ų)
0.59
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 C20H17F2N5O2S
MW 429.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.43

Activity Summary

IC50 9 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.52 8.1633 3.0 6
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.62 6.4467 240.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 3.0 nM 8.52 CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Cyclin-dependent kinase 9 IC50 = 7.0 nM 8.15 CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Cyclin-dependent kinase 9 IC50 = 7.0 nM 8.15 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 9 IC50 = 8.0 nM 8.1 CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Cyclin-dependent kinase 9 IC50 = 8.0 nM 8.1 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 9 IC50 = 11.0 nM 7.96 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 2 IC50 = 240.0 nM 6.62 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 330.0 nM 6.48 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 570.0 nM 6.24 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -

Data from ChEMBL 36 via Core Engine