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Compound Detail

CHEMBL579272

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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@H](C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL579272
Phase Preclinical
Structure Type MOL
InChI Key OGMYSISNHDVLRS-XYSNWSGLSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.7
MW (Da)
6.02
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H44O4
MW 456.67
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.93

Activity Summary

EC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
19911773 10.1021/jm900872z G-protein coupled bile acid receptor 1 2
19911773 10.1021/jm900872z Bile acid receptor 1

Data from ChEMBL 36 via Core Engine