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Compound Detail

CHEMBL571927

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C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571927
Phase Preclinical
Structure Type MOL
InChI Key ZBBOJTOFRKWXHD-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

548.8
MW (Da)
5.05
ALogP
6
HBA
2
HBD
96.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20BrClFN5O3
MW 548.80
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 7.42 7.42 38.0 1
SK-BR-3
CHEMBL613834
 IC50 6.65 6.65 222.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 38.0 nM 7.42 Cytotoxicity against human A431 cells after 72 hrs by SRB assay 19888761
SK-BR-3 IC50 = 222.0 nM 6.65 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