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Compound Detail

CHEMBL4757595

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Oc1ccc(/C=N/n2c(-c3ccccc3-c3ccccc3)n[nH]c2=S)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757595
Phase Preclinical
Structure Type MOL
InChI Key DFINQLBGVOXBLI-LPYMAVHISA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
4.57
ALogP
6
HBA
3
HBD
86.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N4O2S
MW 388.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

Ki 8 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.35 5.1186 4500.0 7
Metallo-beta-lactamase type 2
CHEMBL5465386
 Ki 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4500.0 nM 5.35 Inhibition of beta-lactamase VIM2 (unknown origin) expressed in Escherichia coli... 32937203
Unchecked Ki = 4500.0 nM 5.35 Binding affinity to VIM-2 (unknown origin) expressed in Escherichia coli BL21(DE... 36030663
Unchecked Ki = 6400.0 nM 5.19 Inhibition of beta-lactamase NDM1 (unknown origin) expressed in Escherichia coli... 32937203
Metallo-beta-lactamase type 2 Ki = 6400.0 nM 5.19 Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3... 36030663
Unchecked Ki = 9000.0 nM 5.05 Inhibition of beta-lactamase VIM4 (unknown origin) expressed in Escherichia coli... 32937203
Unchecked Ki = 9000.0 nM 5.05 Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE... 36030663
Unchecked Ki = 12000.0 nM 4.92 Inhibition of beta-lactamase IMP-1 (unknown origin) expressed in Escherichia col... 32937203
Unchecked Ki = 12000.0 nM 4.92 Binding affinity to IMP1 (unknown origin) expressed in Escherichia coli BL21(DE3... 36030663

Literature References

PubMed DOI Target Context # Activities
32937203 10.1016/j.ejmech.2020.112720 Unchecked 8
36030663 10.1016/j.bmc.2022.116964 Unchecked 3
36030663 10.1016/j.bmc.2022.116964 Metallo-beta-lactamase type 2 1

Data from ChEMBL 36 via Core Engine