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Compound Detail

CHEMBL5624650

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O=P(O)(O)Cc1cccc(-n2cc(-c3ccc(Br)cc3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5624650
Phase Preclinical
Structure Type MOL
InChI Key PNFADJKVEKLGCT-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.2
MW (Da)
3.37
ALogP
4
HBA
2
HBD
88.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13BrN3O3P
MW 394.17
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.39

Activity Summary

IC50 5 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 5.958 50.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.0 nM 7.3 Inhibition of recombinant VIM-5 (unknown origin) expressed in Escherichia coli (... 37209449
Unchecked IC50 = 76.0 nM 7.12 Inhibition of recombinant his tagged VIM-2 (unknown origin) expressed in Escheri... 37209449
Unchecked IC50 = 3280.0 nM 5.48 Inhibition of recombinant his tagged IMP1 (unknown origin) expressed in Escheric... 37209449
Unchecked IC50 = 11180.0 nM 4.95 Inhibition of recombinant NDM1 (unknown origin) expressed in Escherichia coli (D... 37209449
Unchecked IC50 = 11370.0 nM 4.94 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