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Compound Detail

CHEMBL3946675

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COc1cc(F)ccc1-c1nc(Nc2cc(Br)cc(CS(C)(=N)=O)c2)ncc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3946675
Phase Preclinical
Structure Type MOL
InChI Key WJDGUKDMQOOHQB-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

483.3
MW (Da)
5.11
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17BrF2N4O2S
MW 483.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.36

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 8.59 2.0 6
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.07 6.9833 86.0 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 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
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 = 2.0 nM 8.7 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
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 = 3.0 nM 8.52 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 9 IC50 = 4.0 nM 8.4 CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Cyclin-dependent kinase 2 IC50 = 86.0 nM 7.07 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 110.0 nM 6.96 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 120.0 nM 6.92 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -

Data from ChEMBL 36 via Core Engine