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Compound Detail

CHEMBL1164897

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CC1=C(Nc2ccccc2)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164897
Phase Preclinical
Structure Type MOL
InChI Key GGELVNGFPQOICY-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

335.3
MW (Da)
4.01
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9F4NO2
MW 335.26
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.20

Activity Summary

IC50 6 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Salmonella typhimurium
CHEMBL351
 IC50 6.12 5.39 750.0 2
MCF7
CHEMBL387
 IC50 4.87 4.87 13400.0 1
RPMI-8226
CHEMBL614882
 IC50 4.65 4.65 22400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Salmonella typhimurium IC50 = 750.0 nM 6.12 Suppression in H2O2-iduced mutagenesity in Salmonella Typhimurium TA100 assessed... 20189692
MCF7 IC50 = 13400.0 nM 4.87 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 20189692
Salmonella typhimurium IC50 = 21800.0 nM 4.66 Suppression in H2O2-iduced mutagenesity in Salmonella Typhimurium TA100 assessed... 20189692
RPMI-8226 IC50 = 22400.0 nM 4.65 Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay 20189692

Literature References

PubMed DOI Target Context # Activities
20189692 10.1016/j.ejmech.2010.02.009 Salmonella typhimurium 4
20189692 10.1016/j.ejmech.2010.02.009 ADMET 2
20189692 10.1016/j.ejmech.2010.02.009 RPMI-8226 1
20189692 10.1016/j.ejmech.2010.02.009 MCF7 1

Data from ChEMBL 36 via Core Engine