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Compound Detail

CHEMBL178333

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O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178333
Phase Preclinical
Structure Type MOL
InChI Key LEOQRHVIGGSPFU-GHXBURCUSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
3.15
ALogP
4
HBA
0
HBD
80.5
PSA (Ų)
0.46
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 C16H13F3N2O4
MW 354.28
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.05

Activity Summary

Ki 6 meas. best 8.7
IC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 8.7 8.2717 2.0 6
Androgen receptor
CHEMBL1871
 IC50 7.92 7.5933 12.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 2.0 nM 8.7 Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells 15603960
Androgen receptor Ki = 2.0 nM 8.7 Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells 15603960
Androgen receptor Ki = 2.0 nM 8.7 Binding affinity for mutant T877A Androgen receptor in human LNCaP cells 15603938
Androgen receptor Ki = 5.0 nM 8.3 Inhibition of [3H]DHT binding to androgen receptor of MDA-453 cells 15603960
Androgen receptor Ki = 5.0 nM 8.3 Binding affinity for androgen receptor in human MDA-453 cells 15603938
Androgen receptor IC50 = 12.0 nM 7.92 Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in repor... 15603960
Androgen receptor IC50 = 12.0 nM 7.92 Inhibition of androgen receptor in human MDA-453 cells 15603938
Androgen receptor IC50 = 114.0 nM 6.94 Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in repor... 15603960
Androgen receptor Ki = 117.0 nM 6.93 Inhibition of [3H]DHT binding to androgen receptor of MDA-453 cells 15603960

Literature References

PubMed DOI Target Context # Activities
15603960 10.1016/j.bmcl.2004.10.051 Androgen receptor 10
15603938 10.1016/j.bmcl.2004.10.085 Androgen receptor 5

Data from ChEMBL 36 via Core Engine