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Compound Detail

CHEMBL1761274

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O=C(O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761274
Phase Preclinical
Structure Type MOL
InChI Key UVIWTXKCGYBIJT-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

270.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11BO5
MW 270.05

Activity Summary

IC50 5 meas. best 6.92
Ki 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2725
 Ki 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 Ki 7.7 6.21 20.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.92 6.44 120.0 2
PBMC
CHEMBL613107
 IC50 5.72 5.4933 1900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase Ki = 20.0 nM 7.7 Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin ... 21392987
Unchecked Ki = 20.0 nM 7.7 Inhibition of beta-lactamase CMY-2 using nitrocefin as substrate after 30 mins b... 21392987
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 cul... 26067904
Plasmodium falciparum IC50 = 1090.0 nM 5.96 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 cu... 26067904
PBMC IC50 = 1900.0 nM 5.72 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced I... 23411072
PBMC IC50 = 4000.0 nM 5.4 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced I... 23411072
PBMC IC50 = 4400.0 nM 5.36 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T... 23411072
Unchecked Ki = 18900.0 nM 4.72 Inhibition of beta-lactamase TEM1 using nitrocefin as substrate after 30 mins by... 21392987

Literature References

PubMed DOI Target Context # Activities
23411072 10.1016/j.bmcl.2013.01.072 PBMC 6
21392987 10.1016/j.bmcl.2011.02.024 Unchecked 3
26067904 10.1021/acs.jmedchem.5b00678 Plasmodium falciparum 2
21392987 10.1016/j.bmcl.2011.02.024 Beta-lactamase 1

Data from ChEMBL 36 via Core Engine