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Compound Detail

CHEMBL439010

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CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439010
Phase Preclinical
Structure Type MOL
InChI Key DIQMRCZJHDUJIW-JINKPPJBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

264.4
MW (Da)
4.34
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H28O2
MW 264.41
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 2.39

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-glucuronosyltransferase 2B7
CHEMBL4370
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UDP-glucuronosyltransferase 2B7 IC50 = 2000.0 nM 5.7 Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation 17474732

Literature References

PubMed DOI Target Context # Activities
17474732 10.1021/jm061204e UDP-glucuronosyltransferase 2B7 5

Data from ChEMBL 36 via Core Engine