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Compound Detail

CHEMBL190117

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CCc1cc2c(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 CHEMBL190117
Phase Preclinical
Structure Type MOL
InChI Key AQWFDYRHOGVKFU-MQJTVSLUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
4.38
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.84
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 C20H26O2
MW 298.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.88

Activity Summary

IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 7.05 7.05 89.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 89.0 nM 7.05 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
16078843 10.1021/jm050066a MCF7 1

Data from ChEMBL 36 via Core Engine