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Compound Detail

CHEMBL490503

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CC(=O)c1c(Nc2ccc(C(F)(F)F)cc2)[nH]c2c(C(F)(F)F)cc(Cl)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490503
Phase Preclinical
Structure Type MOL
InChI Key KMGUUOJPKDHKDY-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.8
MW (Da)
6.17
ALogP
3
HBA
2
HBD
62.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11ClF6N2O2
MW 448.75
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 5.16
Ki 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.6 5.6 2500.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2500.0 nM 5.6 Inhibition of Porphyromonas gingivalis recombinant SerB653 phosphatase expressed... 22326397
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of Porphyromonas gingivalis recombinant SerB653 phosphatase expressed... 22326397

Literature References

PubMed DOI Target Context # Activities
22326397 10.1016/j.bmcl.2012.01.011 Unchecked 3
19419206 10.1021/jm8014734 Calpain-1 catalytic subunit 2

Data from ChEMBL 36 via Core Engine