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Compound Detail

CHEMBL2012433

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O=C(c1c(Nc2ccc(F)cc2F)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012433
Phase Preclinical
Structure Type MOL
InChI Key SOCQGQLTMYPEAF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.8
MW (Da)
4.70
ALogP
5
HBA
2
HBD
105.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12ClF2N3O4
MW 419.77
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 4.95
Ki 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4000.0 nM 5.4 Inhibition of Porphyromonas gingivalis recombinant SerB653 phosphatase expressed... 22326397
Unchecked IC50 = 11300.0 nM 4.95 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

Data from ChEMBL 36 via Core Engine