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Compound Detail

CHEMBL5558966

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Nc1nc2c(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558966
Phase Preclinical
Structure Type MOL
InChI Key UKIORIWISGQFSR-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
2.39
ALogP
8
HBA
3
HBD
153.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10F3N7O2S2
MW 441.42
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.48

Activity Summary

IC50 10 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.0 9.3125 0.1 8
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 9.81 9.615 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.1 nM 10.0 Inhibition of GST tagged VIM-2 (unknown origin) expressed in Escherichia coli BL... 38387069
Metallo-beta-lactamase type 2 IC50 = 0.153 nM 9.81 Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... -
Unchecked IC50 = 0.2 nM 9.7 Inhibition of GST tagged NDM-1 (unknown origin) expressed in Escherichia coli BL... 38387069
Metallo-beta-lactamase type 2 IC50 = 0.378 nM 9.42 Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... -
Unchecked IC50 = 0.4 nM 9.4 Inhibition of GST tagged VIM-1 (unknown origin) expressed in Escherichia coli BL... 38387069
Unchecked IC50 = 0.434 nM 9.36 Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... -
Unchecked IC50 = 0.711 nM 9.15 Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... -
Unchecked IC50 = 1.0 nM 9.0 Inhibition of GST tagged IMP-1 (unknown origin) expressed in Escherichia coli BL... 38387069
Unchecked IC50 = 0.993 nM 9.0 Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... -
Unchecked IC50 = 1.29 nM 8.89 Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... -

Literature References

PubMed DOI Target Context # Activities
38387069 10.1021/acs.jmedchem.3c01614 Unchecked 4
38387069 10.1021/acs.jmedchem.3c01614 Pseudomonas aeruginosa 3
38387069 10.1021/acs.jmedchem.3c01614 Escherichia coli 1
38387069 10.1021/acs.jmedchem.3c01614 Serratia marcescens 1
38387069 10.1021/acs.jmedchem.3c01614 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine