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Compound Detail

CHEMBL3960677

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COc1cc(CS(C)(=N)=O)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960677
Phase Preclinical
Structure Type MOL
InChI Key NYJBTSYJXIHYOP-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
4.36
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.57
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 C20H20F2N4O3S
MW 434.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.25

Activity Summary

IC50 10 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.52 8.3433 3.0 6
A2780
CHEMBL614004
 IC50 7.23 7.23 59.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.82 6.74 150.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 38.33 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 = 3.0 nM 8.52 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 = 4.0 nM 8.4 CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
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 = 6.0 nM 8.22 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
Cyclin-dependent kinase 9 IC50 = 6.0 nM 8.22 CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... -
A2780 IC50 = 59.0 nM 7.23 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 34264057
Cyclin-dependent kinase 2 IC50 = 150.0 nM 6.82 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Cyclin-dependent kinase 2 IC50 = 190.0 nM 6.72 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 No relevant target 1
34264057 10.1021/acs.jmedchem.1c01000 ADMET 1
34264057 10.1021/acs.jmedchem.1c01000 A2780 1

Data from ChEMBL 36 via Core Engine