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Compound Detail

CHEMBL4758685

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C[C@](O)(Cn1cc(-c2ccccc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758685
Phase Preclinical
Structure Type MOL
InChI Key ATWBZWKEXKJVIW-FQEVSTJZSA-N
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.83
ALogP
5
HBA
2
HBD
90.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F3N4O2
MW 414.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 5.94 5.94 1152.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 14.31 mL.min-1.kg-1 Mus musculus
T1/2 0.8075 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 1152.0 nM 5.94 Antagonist activity at recombinant human AR expressed in HEK293 cells assessed a... 33095584
Androgen receptor IC50 = 1153.0 nM 5.94 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor IC50 = 1153.0 nM 5.94 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -

Literature References

PubMed DOI Target Context # Activities
33095584 10.1021/acs.jmedchem.0c00943 Androgen receptor 4
33095584 10.1021/acs.jmedchem.0c00943 ADMET 2

Data from ChEMBL 36 via Core Engine