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Compound Detail

CHEMBL355951

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COc1ccc(-c2[nH]nc3c2C(=O)c2cc(Cl)c(Cl)cc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355951
Phase Preclinical
Structure Type MOL
InChI Key RNEFSRCICVWBEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.2
MW (Da)
4.60
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.58
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 C17H10Cl2N2O2
MW 345.19
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.26 4.26 55500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 55500.0 nM 4.26 Compound was evaluated for 50% inhibition of Cyclin-dependent kinase 4-cyclin D1 12431050

Literature References

PubMed DOI Target Context # Activities
12431050 10.1021/jm020171+ Cyclin-dependent kinase 4/cyclin D1 1
12431050 10.1021/jm020171+ Cyclin-dependent kinase 2/cyclin E 1

Data from ChEMBL 36 via Core Engine