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Compound Detail

CHEMBL2367920

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C[C@]1(O)CC(=O)O[C@H](/C=C/c2ccc(Cl)cc2Cl)C1

Basic Information

ChEMBL ID CHEMBL2367920
Phase Preclinical
Structure Type MOL
InChI Key KVMVGKRXAFJMEV-UOLJMSNASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

301.2
MW (Da)
3.46
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.85
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 C14H14Cl2O3
MW 301.17
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.76

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL3247
IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 20000.0 nM 4.7 In vitro inhibitory activity against HMG CoA reductase 3973903

Literature References

PubMed DOI Target Context # Activities
3973903 10.1021/jm00381a014 3-hydroxy-3-methylglutaryl-coenzyme A reductase 6

Data from ChEMBL 36 via Core Engine