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

CHEMBL572160

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
C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572160
Phase Preclinical
Structure Type MOL
InChI Key GWJRFFSJMPWCMO-NRFANRHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

514.0
MW (Da)
4.31
ALogP
7
HBA
2
HBD
105.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClFN5O4
MW 513.96
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.70

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 7.96 7.96 11.0 1
SK-BR-3
CHEMBL613834
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 11.0 nM 7.96 Cytotoxicity against human A431 cells after 72 hrs by SRB assay 19888761
SK-BR-3 IC50 = 21.0 nM 7.68 Cytotoxicity against human SKBR3 cells after 72 hrs by SRB assay 19888761

Literature References

PubMed DOI Target Context # Activities
19888761 10.1021/jm901146p A-431 1
19888761 10.1021/jm901146p SK-BR-3 1

Data from ChEMBL 36 via Core Engine