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Compound Detail

CHEMBL5630737

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Nc1cccc(-c2cn(-c3cccc(C(c4ccc(Br)cc4)P(=O)(O)O)c3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630737
Phase Preclinical
Structure Type MOL
InChI Key XONUSHVMYLUADN-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

485.3
MW (Da)
4.55
ALogP
5
HBA
3
HBD
114.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18BrN4O3P
MW 485.28
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

IC50 5 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 7.182 3.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Inhibition of recombinant VIM-5 (unknown origin) expressed in Escherichia coli (... 37209449
Unchecked IC50 = 7.0 nM 8.15 Inhibition of recombinant his tagged VIM-2 (unknown origin) expressed in Escheri... 37209449
Unchecked IC50 = 200.0 nM 6.7 Inhibition of recombinant VIM-1 (unknown origin) expressed in Escherichia coli (... 37209449
Unchecked IC50 = 440.0 nM 6.36 Inhibition of recombinant his tagged IMP1 (unknown origin) expressed in Escheric... 37209449
Unchecked IC50 = 660.0 nM 6.18 Inhibition of recombinant NDM1 (unknown origin) expressed in Escherichia coli (D... 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