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Compound Detail

CHEMBL1080307

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COc1cc2c(cc1O)CC[C@H]1C3=CCC(=O)[C@@]3(C)CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080307
Phase Preclinical
Structure Type MOL
InChI Key QKBOWGKFNXPADQ-QUJCMNEKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.75
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22O3
MW 298.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 2.18

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 6.2 6.2 633.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 633.0 nM 6.2 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