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Compound Detail

CHEMBL122787

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COc1cc2c(cc1OC)-c1c(oc3c4c(cc(O)c3c1=O)OC(C)(C)C=C4)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122787
Phase Preclinical
Structure Type MOL
InChI Key HDDUSYQWBVKRGV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
4.26
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H20O7
MW 408.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 2.30

Activity Summary

IC50 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 5-alpha-reductase
CHEMBL2096664
 IC50 4.31 4.31 48700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 5-alpha-reductase IC50 = 48700.0 nM 4.31 Inhibitory concentration against rat Steroid 5-alpha-reductase 11689062

Literature References

PubMed DOI Target Context # Activities
14510590 10.1021/np0302100 Unchecked 2
11689062 10.1021/jm010433s Steroid 5-alpha-reductase 1
14510590 10.1021/np0302100 Quinone oxidoreductase 1
14510590 10.1021/np0302100 ADMET 1

Data from ChEMBL 36 via Core Engine