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Compound Detail

CHEMBL166212

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C[C@H]1CC[C@H]2Nc3cc4nc(O)cc(C(F)(F)F)c4cc3[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166212
Phase Preclinical
Structure Type MOL
InChI Key RYBPKDLLHPBKEV-IGJMFERPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
4.66
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17F3N2O
MW 322.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.19

Activity Summary

EC50 1 meas. best 7.19
Ki 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 7.64 7.64 23.0 1
Androgen receptor
CHEMBL1871
 EC50 7.19 7.19 64.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 23.0 nM 7.64 Binding affinity against Androgen receptor transfected into COS cells 9871534
Androgen receptor EC50 = 64.0 nM 7.19 Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfecte... 9871534

Literature References

PubMed DOI Target Context # Activities
9871534 10.1016/s0960-894x(98)00107-3 Androgen receptor 5

Data from ChEMBL 36 via Core Engine