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Compound Detail

CHEMBL226226

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

Basic Information

ChEMBL ID CHEMBL226226
Phase Preclinical
Structure Type MOL
InChI Key OOIIPMKMMHXCIM-WVYJYSKYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
4.73
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30O2
MW 278.44
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.33

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-glucuronosyltransferase 2B7
CHEMBL4370
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UDP-glucuronosyltransferase 2B7 IC50 = 16000.0 nM 4.8 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