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Compound Detail

CHEMBL3910343

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O=C(O)c1cc(-c2ccncc2)cc(-c2ccncc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3910343
Phase Preclinical
Structure Type MOL
InChI Key NNTKTJCJOPINGZ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
3.51
ALogP
3
HBA
1
HBD
63.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O2
MW 276.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 4.75
Kd 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OXA-48
CHEMBL1287604
 IC50 4.75 4.75 18000.0 1
OXA-48
CHEMBL1287604
 Kd 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OXA-48 IC50 = 18000.0 nM 4.75 Inhibition of native signal containing Klebsiella pneumoniae OXA-48 using nitroc... 27165692
OXA-48 Kd = 50000.0 nM 4.3 Binding affinity to native signal deficient and TEV cleavage site containing His... 27165692

Literature References

PubMed DOI Target Context # Activities
27165692 10.1021/acs.jmedchem.6b00660 OXA-48 2
27165692 10.1021/acs.jmedchem.6b00660 Unchecked 1

Data from ChEMBL 36 via Core Engine