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Compound Detail

CHEMBL331952

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Cc1c(C)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331952
Phase Preclinical
Structure Type MOL
InChI Key KHNPIGQSDPPQFX-RTBURBONSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
4.49
ALogP
4
HBA
1
HBD
51.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28FNO3
MW 373.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL3247
 IC50 6.85 6.85 140.0 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 = 140.0 nM 6.85 Inhibition of HMG-CoA reductase activity in partially purified rat liver 1992137

Literature References

PubMed DOI Target Context # Activities
1992137 10.1021/jm00105a056 3-hydroxy-3-methylglutaryl-coenzyme A reductase 2

Data from ChEMBL 36 via Core Engine