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Compound Detail

CHEMBL2337519

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CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(F)c3)[C@H]2C)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337519
Phase Preclinical
Structure Type MOL
InChI Key OKEFCPLFHOVMQE-BUXKBTBVSA-N
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
1.94
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19FN4O2
MW 354.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.95

Activity Summary

IC50 4 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.54 6.04 290.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 231700.0 ng.hr.mL-1 Mus musculus
MRT 4.07 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 290.0 nM 6.54 Antagonist activity at wild type Androgen receptor (unknown origin) expressed in... 23199477
Androgen receptor IC50 = 830.0 nM 6.08 Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyl... 23199477
Androgen receptor IC50 = 1700.0 nM 5.77 Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed... 23199477
Androgen receptor IC50 = 1700.0 nM 5.77 Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Frees... 23199477

Literature References

PubMed DOI Target Context # Activities
23199477 10.1016/j.bmc.2012.11.001 Androgen receptor 6
23199477 10.1016/j.bmc.2012.11.001 NON-PROTEIN TARGET 4
23199477 10.1016/j.bmc.2012.11.001 Mus musculus 2

Data from ChEMBL 36 via Core Engine