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Compound Detail

CHEMBL570800

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C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570800
Phase Preclinical
Structure Type MOL
InChI Key MOUGSNPSKLBTDL-IBGZPJMESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

592.9
MW (Da)
5.07
ALogP
7
HBA
2
HBD
105.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24BrClFN5O4
MW 592.85
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 8.22 8.22 6.0 1
SK-BR-3
CHEMBL613834
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 6.0 nM 8.22 Cytotoxicity against human A431 cells after 72 hrs by SRB assay 19888761
SK-BR-3 IC50 = 19.0 nM 7.72 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