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Compound Detail

CHEMBL1080634

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C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080634
Phase Preclinical
Structure Type MOL
InChI Key DOTIAKJHFPZUKI-YZIUBNRHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

324.5
MW (Da)
4.94
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.78
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 C22H28O2
MW 324.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.98

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 32.0 nM 7.5 Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scin... 19836949

Literature References

PubMed DOI Target Context # Activities
19836949 10.1016/j.bmcl.2009.09.113 17-beta-hydroxysteroid dehydrogenase type 1 2

Data from ChEMBL 36 via Core Engine