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Compound Detail

CHEMBL367364

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O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367364
Phase Preclinical
Structure Type MOL
InChI Key RKWDVHZCIMPDHQ-FNSGDYKBSA-N
1
Targets
11
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
3.24
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.75
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 C16H14F3NO2
MW 309.29
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.01

Activity Summary

IC50 6 meas. best 8.15
Ki 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 8.7 7.18 2.0 5
Androgen receptor
CHEMBL1871
 IC50 8.15 7.1633 7.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 17.32 ng.hr.mL-1 Mus musculus
Cmax 23.0 nM Mus musculus
Tmax 0.5 hr Mus musculus

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 = 3.4 nM 8.47 Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells 15603960
Androgen receptor IC50 = 7.0 nM 8.15 Inhibition of T877A androgen receptor of human prostate cancer cells in reporter... 15603960
Androgen receptor IC50 = 12.0 nM 7.92 Inhibition of T877A androgen receptor of human prostate cancer cells in reporter... 15603960
Androgen receptor IC50 = 127.0 nM 6.9 Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in repor... 15603960
Androgen receptor IC50 = 152.0 nM 6.82 Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosp... 18291644
Androgen receptor IC50 = 205.0 nM 6.69 Inhibition of L701H/T877A mutant androgen receptor of human prostate cancer MDAM... 15603960
Androgen receptor IC50 = 317.0 nM 6.5 Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in repor... 15603960
Androgen receptor Ki = 319.0 nM 6.5 Inhibition of [3H]DHT binding to androgen receptor of MDA-453 cells 15603960
Androgen receptor Ki = 360.0 nM 6.44 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 18291644
Androgen receptor Ki = 1615.0 nM 5.79 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
18291644 10.1016/j.bmcl.2008.02.006 Mus musculus 3
18291644 10.1016/j.bmcl.2008.02.006 Androgen receptor 2

Data from ChEMBL 36 via Core Engine