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Compound Detail

CHEMBL3586558

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O=C(Cc1cccs1)N[C@@H](Cn1ccnn1)B(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586558
Phase Preclinical
Structure Type MOL
InChI Key PSWYNOVFRBHORD-VIFPVBQESA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

280.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13BN4O3S
MW 280.12

Activity Summary

IC50 2 meas. best 6.1
Ki 2 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.87 6.83 134.0 2
Unchecked
CHEMBL612545
 IC50 6.1 5.995 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 134.0 nM 6.87 Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c... 26102369
Unchecked Ki = 164.0 nM 6.79 Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi... 26102369
Unchecked IC50 = 800.0 nM 6.1 Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c... 26102369
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi... 26102369

Literature References

PubMed DOI Target Context # Activities
26102369 10.1021/acs.jmedchem.5b00341 Unchecked 6

Data from ChEMBL 36 via Core Engine