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Compound Detail

CHEMBL2153287

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Sc1nnc(-c2ccccc2)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2153287
Phase Preclinical
Structure Type MOL
InChI Key QGTQPTZBBLHLBV-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
3.22
ALogP
4
HBA
1
HBD
30.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N3S
MW 253.33
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.91

Activity Summary

Ki 6 meas. best 5.5
IC50 2 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase VIM-1
CHEMBL5465387
 Ki 5.5 5.5 3200.0 1
Unchecked
CHEMBL612545
 Ki 4.8 4.386 16000.0 5
Unchecked
CHEMBL612545
 IC50 4.17 4.155 67000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase VIM-1 Ki = 3200.0 nM 5.5 Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE... 36030663
Unchecked Ki = 16000.0 nM 4.8 Binding affinity to VIM-2 (unknown origin) expressed in Escherichia coli BL21(DE... 36030663
Unchecked Ki = 38000.0 nM 4.42 Competitive inhibition of Spanish V-line rabbit liver alpha-glucosidase using ma... 21497424
Unchecked Ki = 42000.0 nM 4.38 Competitive inhibition of Spanish V-line rabbit liver alpha-glucosidase using ma... 21497424
Unchecked Ki = 65000.0 nM 4.19 Non-competitive inhibition of Spanish V-line rabbit liver alpha-amylase using st... 21497424
Unchecked IC50 = 67000.0 nM 4.17 Inhibition of Spanish V-line rabbit liver alpha-glucosidase using maltose as sub... 21497424
Unchecked IC50 = 73000.0 nM 4.14 Inhibition of Spanish V-line rabbit liver alpha-amylase using starch as substrat... 21497424
Unchecked Ki = 72000.0 nM 4.14 Non-competitive inhibition of Spanish V-line rabbit liver alpha-amylase using st... 21497424

Literature References

PubMed DOI Target Context # Activities
21497424 10.1016/j.ejmech.2011.03.051 Oryctolagus cuniculus 19
21497424 10.1016/j.ejmech.2011.03.051 Unchecked 18
36030663 10.1016/j.bmc.2022.116964 Unchecked 4
32497961 10.1016/j.ejmech.2020.112444 Unchecked 1
32497961 10.1016/j.ejmech.2020.112444 Staphylococcus aureus 1
32497961 10.1016/j.ejmech.2020.112444 Enterococcus faecalis 1
36030663 10.1016/j.bmc.2022.116964 Beta-lactamase VIM-1 1
36030663 10.1016/j.bmc.2022.116964 Metallo-beta-lactamase type 2 1

Data from ChEMBL 36 via Core Engine