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Compound Detail

CHEMBL4849002

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O=C(NCC1CC1)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4849002
Phase Preclinical
Structure Type MOL
InChI Key ROFCWMNDEDGGPM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
4.94
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F3N3O
MW 395.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 180.0 nM 6.75 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