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Compound Detail

CHEMBL2386395

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O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cccc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386395
Phase Preclinical
Structure Type MOL
InChI Key OWWHGWVFDHUHCE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

283.2
MW (Da)
3.07
ALogP
5
HBA
1
HBD
93.6
PSA (Ų)
0.58
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 C15H9NO5
MW 283.24
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.28

Activity Summary

IC50 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.44 6.44 360.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 363.08 nM 6.44 Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 ce... 23611768
Androgen receptor IC50 = 360.0 nM 6.44 Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 ce... 23611768

Literature References

PubMed DOI Target Context # Activities
23611768 10.1016/j.bmc.2013.03.060 Androgen receptor 2

Data from ChEMBL 36 via Core Engine