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

CHEMBL2012426

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
CCC(=O)c1c(Nc2cccc(Cl)c2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012426
Phase Preclinical
Structure Type MOL
InChI Key NEYGECDOQIWEFA-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.7
MW (Da)
5.73
ALogP
5
HBA
2
HBD
105.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12Cl3N3O4
MW 440.67
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 5.26
Ki 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2000.0 nM 5.7 Inhibition of Porphyromonas gingivalis recombinant SerB653 phosphatase expressed... 22326397
Unchecked IC50 = 5500.0 nM 5.26 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
22326397 10.1016/j.bmcl.2012.01.011 Porphyromonas gingivalis 1

Data from ChEMBL 36 via Core Engine