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Compound Detail

CHEMBL3897217

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

Basic Information

ChEMBL ID CHEMBL3897217
Phase Preclinical
Structure Type MOL
InChI Key PXFUPQJFMDTOBX-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
4.63
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.55
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 C19H16F4N4O2S
MW 440.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.32

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.4 7.895 4.0 6
A2780
CHEMBL614004
 IC50 6.84 6.84 144.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.77 6.7333 170.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 41.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 9 IC50 = 4.0 nM 8.4 CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Cyclin-dependent kinase 9 IC50 = 6.0 nM 8.22 CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Cyclin-dependent kinase 9 IC50 = 23.0 nM 7.64 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 9 IC50 = 34.0 nM 7.47 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 9 IC50 = 57.0 nM 7.24 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
A2780 IC50 = 144.0 nM 6.84 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 34264057
Cyclin-dependent kinase 2 IC50 = 170.0 nM 6.77 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 180.0 nM 6.75 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 210.0 nM 6.68 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -

Literature References

PubMed DOI Target Context # Activities
34264057 10.1021/acs.jmedchem.1c01000 Unchecked 2
34264057 10.1021/acs.jmedchem.1c01000 ADMET 2
34264057 10.1021/acs.jmedchem.1c01000 A2780 1

Data from ChEMBL 36 via Core Engine