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Compound Detail

CHEMBL378506

BENZOXABOROLE
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OB1OCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378506
Name BENZOXABOROLE
Phase Preclinical
Structure Type MOL
InChI Key XOQABDOICLHPIS-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

133.9
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H7BO2
MW 133.94

Activity Summary

Ki 11 meas. best 6.76
IC50 3 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.76 6.76 174.0 1
Carbonic anhydrase
CHEMBL6185
 Ki 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 Ki 6.5 5.4 319.0 3
Carbonic anhydrase 1
CHEMBL261
 Ki 5.25 5.25 5690.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 5.09 5.09 8180.0 3
Leucine--tRNA ligase
CHEMBL4105844
 IC50 4.67 4.67 21300.0 1
Unchecked
CHEMBL612545
 IC50 4.66 4.66 22100.0 1
WI-38
CHEMBL614391
 IC50 4.24 4.24 58000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 174.0 nM 6.76 Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testin... 29152053
Carbonic anhydrase Ki = 260.0 nM 6.58 Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by ... 29152053
Unchecked Ki = 319.0 nM 6.5 Inhibition of Vibrio cholerae alpha carbonic anhydrase incubated for 30 mins pri... 33214840
Unchecked Ki = 2837.0 nM 5.55 Inhibition of Vibrio cholerae gamma carbonic anhydrase incubated for 30 mins pri... 33214840
Carbonic anhydrase 1 Ki = 5690.0 nM 5.25 Inhibition of human CA1 by stopped-flow CO2 hydrase assay 28277280
Carbonic anhydrase 1 Ki = 5690.0 nM 5.25 Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing ... 29152053
Carbonic anhydrase 2 Ki = 8180.0 nM 5.09 Inhibition of human CA2 by stopped-flow CO2 hydrase assay 28277280
Carbonic anhydrase 2 Ki = 8180.0 nM 5.09 Inhibition of human carbonic anhydrase-2 incubated for 15 mins prior to testing ... 29152053
Carbonic anhydrase 2 Ki = 8180.0 nM 5.09 Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing ... 33214840
Leucine--tRNA ligase IC50 = 21300.0 nM 4.67 Inhibition of Mycobacterium tuberculosis H37Rv leuRS 31534653
Unchecked IC50 = 22100.0 nM 4.66 Inhibition of Trypanosoma brucei TREU927 Leucyl-tRNA Synthetase expressed in Esc... 21322634
WI-38 IC50 = 58000.0 nM 4.24 Cytotoxicity against human WI38 cells after 72 hrs by MTT assay 31264855
Unchecked Ki = 70313.0 nM 4.15 Inhibition of Vibrio cholerae beta carbonic anhydrase incubated for 30 mins prio... 33214840

Literature References

PubMed DOI Target Context # Activities
33214840 10.1021/acsmedchemlett.0c00403 Unchecked 6
35863275 10.1016/j.ejmech.2022.114585 Genome polyprotein 3
- 10.6019/CHEMBL3988442 Methionyl-tRNA synthetase, putative 2
29152053 10.1021/acsmedchemlett.7b00369 Carbonic anhydrase 2 2
30975501 10.1016/j.bmc.2019.04.002 NON-PROTEIN TARGET 2
30975501 10.1016/j.bmc.2019.04.002 No relevant target 2
35863275 10.1016/j.ejmech.2022.114585 HeLa 2
37752013 10.1021/acs.jmedchem.3c01194 No relevant target 2
35863275 10.1016/j.ejmech.2022.114585 Replicase polyprotein 1ab 2
24900370 10.1021/ml200215j No relevant target 2
19731939 10.1021/jm9009718 D-alanyl-D-alanine carboxypeptidase 2
19731939 10.1021/jm9009718 Penicillin-binding protein 2x 2
24900370 10.1021/ml200215j Unchecked 1
28277280 10.1016/j.bmc.2016.10.023 Carbonic anhydrase 1 1
28277280 10.1016/j.bmc.2016.10.023 Carbonic anhydrase 2 1
28277280 10.1016/j.bmc.2016.10.023 Carbonic anhydrase 3 1
16854048 10.1021/jm0603724 Trichophyton rubrum 1
28277280 10.1016/j.bmc.2016.10.023 Carbonic anhydrase 6 1
28277280 10.1016/j.bmc.2016.10.023 Carbonic anhydrase 7 1
16854048 10.1021/jm0603724 Candida albicans 1

Data from ChEMBL 36 via Core Engine