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Compound Detail

CHEMBL3976450

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CCS(=N)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3976450
Phase Preclinical
Structure Type MOL
InChI Key ULVQOPPBCYXVIF-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.74
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20F2N4O2S
MW 418.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.35

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.3 7.565 5.0 6
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.46 6.4233 350.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 5.0 nM 8.3 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 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Cyclin-dependent kinase 9 IC50 = 96.0 nM 7.02 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 9 IC50 = 125.0 nM 6.9 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 9 IC50 = 135.0 nM 6.87 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 2 IC50 = 350.0 nM 6.46 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 380.0 nM 6.42 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 410.0 nM 6.39 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -

Data from ChEMBL 36 via Core Engine