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Compound Detail

CHEMBL189711

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CSc1nn(-c2c(C)cc(Cl)cc2Cl)c2nc(C)[nH]c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189711
Phase Preclinical
Structure Type MOL
InChI Key RCULYTAJQXRXPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

355.2
MW (Da)
3.75
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12Cl2N4OS
MW 355.25
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 11000.0 nM 4.96 Inhibition of Cyclin-dependent kinase 4-cyclin D1 15537345

Literature References

PubMed DOI Target Context # Activities
15537345 10.1021/jm020455u Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine