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Compound Detail

CHEMBL4871449

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Fc1cc2c(-c3ccc4c(C(F)(F)F)cccc4n3)c[nH]c2c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4871449
Phase Preclinical
Structure Type MOL
InChI Key HTBJZSAUGVSIOK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
5.82
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H8F6N2
MW 366.26
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.26 6.26 550.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.117 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 550.0 nM 6.26 Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARR... 34661404

Literature References

PubMed DOI Target Context # Activities
34661404 10.1021/acs.jmedchem.1c00681 Androgen receptor 1
34661404 10.1021/acs.jmedchem.1c00681 ADMET 1

Data from ChEMBL 36 via Core Engine