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Compound Detail

CHEMBL481708

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Oc1cc(Br)c(Cc2cc(O)c(O)cc2Br)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481708
Phase Preclinical
Structure Type MOL
InChI Key INVMVBVFVPXOPS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

390.0
MW (Da)
3.62
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.59
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 C13H10Br2O4
MW 390.03
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.37

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 4.8 4.8 15880.0 1
Isocitrate lyase
CHEMBL5359
 IC50 4.34 4.34 46150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 15880.0 nM 4.8 Growth inhibition of human Bel-7402 cells 34128674
Isocitrate lyase IC50 = 46150.0 nM 4.34 Inhibition of Candida albicans ATCC 10231 isocitrate lyase 20888765

Literature References

PubMed DOI Target Context # Activities
22444684 10.1016/j.bmcl.2012.02.074 Tyrosine-protein phosphatase non-receptor type 1 3
20888765 10.1016/j.bmcl.2010.09.015 Isocitrate lyase 1
34128674 10.1021/acs.jmedchem.0c02026 Bel-7402 1
20888765 10.1016/j.bmcl.2010.09.015 Trichophyton rubrum 1
20888765 10.1016/j.bmcl.2010.09.015 Aspergillus fumigatus 1
20888765 10.1016/j.bmcl.2010.09.015 Candida albicans 1
20888765 10.1016/j.bmcl.2010.09.015 Salmonella typhimurium 1
20888765 10.1016/j.bmcl.2010.09.015 Proteus vulgaris 1
20888765 10.1016/j.bmcl.2010.09.015 Micrococcus luteus 1
20888765 10.1016/j.bmcl.2010.09.015 Bacillus subtilis 1
20888765 10.1016/j.bmcl.2010.09.015 Staphylococcus aureus 1
19097894 10.1016/j.bmcl.2008.11.089 Trichophyton rubrum 1
19097894 10.1016/j.bmcl.2008.11.089 Aspergillus fumigatus 1
19097894 10.1016/j.bmcl.2008.11.089 Candida albicans 1
19097894 10.1016/j.bmcl.2008.11.089 Escherichia coli 1
19097894 10.1016/j.bmcl.2008.11.089 Salmonella typhimurium 1
19097894 10.1016/j.bmcl.2008.11.089 Proteus vulgaris 1
19097894 10.1016/j.bmcl.2008.11.089 Micrococcus luteus 1
19097894 10.1016/j.bmcl.2008.11.089 Bacillus subtilis 1
19097894 10.1016/j.bmcl.2008.11.089 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine