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Compound Detail

CHEMBL2012454

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CC(C)CC(=O)c1c(Nc2cc(F)ccc2F)[nH]c2c(Cl)ccc(Cl)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012454
Phase Preclinical
Structure Type MOL
InChI Key XIYUAOONUOYILI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)
6.09
ALogP
3
HBA
2
HBD
62.0
PSA (Ų)
0.49
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 C20H16Cl2F2N2O2
MW 425.26
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19300.0 nM 4.71 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 2

Data from ChEMBL 36 via Core Engine