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Compound Detail

CHEMBL5630138

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CCc1ccc(C(c2cccc(-n3cc(-c4cccc(N)c4)nn3)c2)P(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630138
Phase Preclinical
Structure Type MOL
InChI Key PHCXJPCNMKJJGD-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
4.35
ALogP
5
HBA
3
HBD
114.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N4O3P
MW 434.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.13

Activity Summary

IC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 7.038 6.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 Inhibition of recombinant his tagged VIM-2 (unknown origin) expressed in Escheri... 37209449
Unchecked IC50 = 7.0 nM 8.15 Inhibition of recombinant VIM-5 (unknown origin) expressed in Escherichia coli (... 37209449
Unchecked IC50 = 170.0 nM 6.77 Inhibition of recombinant his tagged IMP1 (unknown origin) expressed in Escheric... 37209449
Unchecked IC50 = 650.0 nM 6.19 Inhibition of recombinant NDM1 (unknown origin) expressed in Escherichia coli (D... 37209449
Unchecked IC50 = 1370.0 nM 5.86 Inhibition of recombinant VIM-1 (unknown origin) expressed in Escherichia coli (... 37209449

Literature References

PubMed DOI Target Context # Activities
37209449 10.1016/j.ejmech.2023.115473 Escherichia coli 6
37209449 10.1016/j.ejmech.2023.115473 Unchecked 5
37209449 10.1016/j.ejmech.2023.115473 Enterobacterales 2
37209449 10.1016/j.ejmech.2023.115473 Klebsiella pneumoniae 2

Data from ChEMBL 36 via Core Engine