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Compound Detail

CHEMBL34964

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OB(O)c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34964
Phase Preclinical
Structure Type MOL
InChI Key YNCYPMUJDDXIRH-UHFFFAOYSA-N
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

178.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H7BO2S
MW 178.02

Activity Summary

IC50 13 meas. best 7.57
Ki 6 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2026
 Ki 7.57 7.57 27.0 2
Beta-lactamase TEM
CHEMBL2065
 Ki 7.57 7.57 27.0 1
Unchecked
CHEMBL612545
 IC50 7.57 6.6233 27.0 3
Unchecked
CHEMBL612545
 Ki 7.52 5.3733 30.0 3
Beta-lactamase
CHEMBL2026
 IC50 6.82 6.69 150.0 6
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 6.82 6.82 150.0 1
Chymotrypsinogen A
CHEMBL3314
 IC50 5.3 5.3 5000.0 1
Monoglyceride lipase
CHEMBL4191
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 27.0 nM 7.57 Inhibition of Escherichia coli beta-lactamase AmpC -
Beta-lactamase TEM Ki = 27.0 nM 7.57 Inhibition of Escherichia coli beta-lactamase 17956081
Beta-lactamase Ki = 27.0 nM 7.57 Binding affinity towards AmpC beta-lactamase binding site from Escherichia coli 12109906
Beta-lactamase Ki = 27.0 nM 7.57 Inhibitory activity against Escherichia coli AmpC beta-lactamase. 9804697
Unchecked Ki = 30.0 nM 7.52 Competitive inhibition of Escherichia coli beta-lactamase AmpC using nitrocefin ... 24882105
Unchecked IC50 = 100.0 nM 7.0 Inhibition of beta-lactamase from Escherichia coli 12672248
Beta-lactamase IC50 = 150.0 nM 6.82 Compound was tested for its specificity against AmpC beta-lactamase 9804697
Fatty-acid amide hydrolase 1 IC50 = 150.0 nM 6.82 Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hyd... 18983140
Beta-lactamase IC50 = 200.0 nM 6.7 Inhibitory activity against Amp C beta-Lactamase 13678405
Beta-lactamase IC50 = 200.0 nM 6.7 Inhibitory activity against beta-lactamase 11931626
Beta-lactamase IC50 = 200.0 nM 6.7 Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentra... 11931626
Beta-lactamase IC50 = 200.0 nM 6.7 Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentr... 11931626
Beta-lactamase IC50 = 300.0 nM 6.52 Inhibitory activity against beta-lactamase in the presence of 500 mMKPi concentr... 11931626
Chymotrypsinogen A IC50 = 5000.0 nM 5.3 Compound was tested for its specificity against alpha-chymotrypsin 9804697
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of alpha-chymotrypsin (unknown origin) -
Monoglyceride lipase IC50 = 32000.0 nM 4.5 Inhibition of human recombinant MGL 18983140
Unchecked Ki = 50000.0 nM 4.3 Competitive inhibition of wild type beta-lactamase TEM-1 (unknown origin) expres... 24882105
Unchecked Ki = 50000.0 nM 4.3 Competitive inhibition of wild type beta-lactamase CTX-M-9 (unknown origin) expr... 24882105

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00011J Unchecked 13
11931626 10.1021/jm010533y Beta-lactamase 4
13678405 10.1021/jm030266r Beta-lactamase 3
24882105 10.1021/jm5006572 Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19731939 10.1021/jm9009718 Penicillin-binding protein 2X 2
9804697 10.1021/jm980343w Beta-lactamase 2
12672248 10.1021/jm020427b Beta-lactamase 2
9804697 10.1021/jm980343w Chymotrypsinogen A 1
9804697 10.1021/jm980343w Trypsin-2 1
9804697 10.1021/jm980343w Homo sapiens 1
17956081 10.1021/jm070643q Beta-lactamase TEM 1
17956081 10.1021/jm070643q No relevant target 1
17956081 10.1021/jm070643q Escherichia coli 1
18983140 10.1021/jm801051t Fatty-acid amide hydrolase 1 1
18983140 10.1021/jm801051t Monoglyceride lipase 1
11931626 10.1021/jm010533y Unchecked 1
19731939 10.1021/jm9009718 D-alanyl-D-alanine carboxypeptidase 1
- 10.1039/C1MD00011J No relevant target 1
12672248 10.1021/jm020427b Unchecked 1

Data from ChEMBL 36 via Core Engine