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Compound Detail

CHEMBL1079781

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CCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1079781
Phase Preclinical
Structure Type MOL
InChI Key GKLBBZSFNQVMEN-HPNQWNLUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
4.77
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.85
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 C21H28O2
MW 312.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.93

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 6.26 6.26 545.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 545.0 nM 6.26 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