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Compound Detail

CHEMBL188441

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Cc1nc2c(cnn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188441
Phase Preclinical
Structure Type MOL
InChI Key XUBDVXOHGQSAHX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

329.6
MW (Da)
3.38
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7Cl3N4O
MW 329.57
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.79

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 12000.0 nM 4.92 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