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Compound Detail

CHEMBL2113247

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C[C@@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc2[C@@H]1CCC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113247
Phase Preclinical
Structure Type MOL
InChI Key MXPHFJGIBXHDIU-RKDXNWHRSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
5.45
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.68
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F6N2O
MW 378.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.23

Activity Summary

EC50 1 meas. best 7.09
IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.2 7.2 63.0 1
Androgen receptor
CHEMBL1871
 EC50 7.09 7.09 82.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 63.0 nM 7.2 Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using ... 10340624
Androgen receptor EC50 = 82.0 nM 7.09 Agonist activity to the human androgen receptor (hAR) in CV-1 cells 10340624

Literature References

PubMed DOI Target Context # Activities
10340624 10.1016/s0960-894x(99)00186-9 Androgen receptor 5

Data from ChEMBL 36 via Core Engine