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Compound Detail

CHEMBL4074927

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Cn1c(C#N)ccc1-c1ccc(O)cc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074927
Phase Preclinical
Structure Type MOL
InChI Key OQJGGYXNMXINFM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
1.67
ALogP
5
HBA
1
HBD
83.1
PSA (Ų)
0.90
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 C13H12N2O3S
MW 276.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 5.83 5.83 1465.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 1465.9 nM 5.83 Displacement of [3H]mibolerone from human androgen receptor expressed in African... 28696695

Literature References

PubMed DOI Target Context # Activities
28696695 10.1021/acs.jmedchem.7b00373 Androgen receptor 3

Data from ChEMBL 36 via Core Engine