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Compound Detail

CHEMBL274471

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O=c1cc(-c2ccc(Cl)cc2)oc2cccc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274471
Phase Preclinical
Structure Type MOL
InChI Key RTRDFMNQTNFTKJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

272.7
MW (Da)
3.82
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.73
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 C15H9ClO3
MW 272.69
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.56

Activity Summary

IC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.34 6.34 457.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 457.09 nM 6.34 Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 ce... 23611768
Androgen receptor IC50 = 460.0 nM 6.34 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
14980657 10.1016/j.bmcl.2003.12.087 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine