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Compound Detail

CHEMBL233977

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Cc1c(N2C[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233977
Phase Preclinical
Structure Type MOL
InChI Key XFADBKORAWPWJX-NEPJUHHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
1.02
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.83
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 C13H14ClN3O3S
MW 327.79
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.63

Activity Summary

Ki 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 6.72 6.72 189.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 189.0 nM 6.72 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 17574413

Literature References

PubMed DOI Target Context # Activities
17574413 10.1016/j.bmcl.2007.06.007 Androgen receptor 2

Data from ChEMBL 36 via Core Engine