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Compound Detail

CHEMBL2386401

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CSc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386401
Phase Preclinical
Structure Type MOL
InChI Key JSQKILCVQHUAJD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
3.89
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.73
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 C16H12O3S
MW 284.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.41

Activity Summary

IC50 2 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 5.97 5.97 1070.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 1071.52 nM 5.97 Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 ce... 23611768
Androgen receptor IC50 = 1070.0 nM 5.97 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