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Compound Detail

CHEMBL260234

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CC(=O)c1ccc2c(c1)Cc1cc(O)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260234
Phase Preclinical
Structure Type MOL
InChI Key SJBPLTYPSNOGEE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
3.17
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.64
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 C15H12O2
MW 224.26
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 4800.0 nM 5.32 Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins 18329273

Literature References

PubMed DOI Target Context # Activities
18329273 10.1016/j.bmc.2008.02.059 17-beta-hydroxysteroid dehydrogenase type 1 2
18329273 10.1016/j.bmc.2008.02.059 17-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine