Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL404222

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](c1ccccc1)N3CC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404222
Phase Preclinical
Structure Type MOL
InChI Key MDOUYWPWXICVMI-MRXNPFEDSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.3
MW (Da)
5.05
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.58
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 C20H14F6N2O2
MW 428.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 6.47
Ki 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 6.82 6.82 150.0 1
Androgen receptor
CHEMBL1871
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 150.0 nM 6.82 Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells 18400499
Androgen receptor IC50 = 340.0 nM 6.47 Antagonist activity at human androgen receptor in CV1 cells by transcriptional a... 18400499

Literature References

PubMed DOI Target Context # Activities
18400499 10.1016/j.bmcl.2008.03.062 Androgen receptor 4

Data from ChEMBL 36 via Core Engine