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Compound Detail

CHEMBL5630951

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CCCCc1ccc(C(c2cccc(-n3cc(-c4cccc(N)c4)nn3)c2)P(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630951
Phase Preclinical
Structure Type MOL
InChI Key ZKPRZDBMPARPAW-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
5.13
ALogP
5
HBA
3
HBD
114.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N4O3P
MW 462.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.93

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 7.302 1.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Inhibition of recombinant VIM-5 (unknown origin) expressed in Escherichia coli (... 37209449
Unchecked IC50 = 15.0 nM 7.82 Inhibition of recombinant his tagged VIM-2 (unknown origin) expressed in Escheri... 37209449
Unchecked IC50 = 150.0 nM 6.82 Inhibition of recombinant NDM1 (unknown origin) expressed in Escherichia coli (D... 37209449
Unchecked IC50 = 295.0 nM 6.53 Inhibition of recombinant his tagged IMP1 (unknown origin) expressed in Escheric... 37209449
Unchecked IC50 = 460.0 nM 6.34 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