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

CHEMBL3927078

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
CS(=N)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3927078
Phase Preclinical
Structure Type MOL
InChI Key IPAXTZAGMDYSHM-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
5.92
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22F2N4O2S
MW 480.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.24

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.7 8.2333 2.0 6
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.55 6.3133 280.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 2.0 nM 8.7 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 9 IC50 = 5.0 nM 8.3 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
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 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Cyclin-dependent kinase 9 IC50 = 9.0 nM 8.05 CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Cyclin-dependent kinase 2 IC50 = 280.0 nM 6.55 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 480.0 nM 6.32 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 850.0 nM 6.07 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -

Data from ChEMBL 36 via Core Engine