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Compound Detail

CHEMBL271924

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O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271924
Phase Preclinical
Structure Type MOL
InChI Key KPZMNMSYEODCQH-CAODYFQJSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

322.7
MW (Da)
1.92
ALogP
5
HBA
0
HBD
89.8
PSA (Ų)
0.47
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 C14H11ClN2O5
MW 322.70
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 5.94
Ki 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 6.16 6.16 692.0 1
Androgen receptor
CHEMBL1871
 IC50 5.94 5.94 1150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 692.0 nM 6.16 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 18291644
Androgen receptor IC50 = 1150.0 nM 5.94 Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosp... 18291644

Literature References

PubMed DOI Target Context # Activities
18291644 10.1016/j.bmcl.2008.02.006 Androgen receptor 2

Data from ChEMBL 36 via Core Engine