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Compound Detail

CHEMBL12252

5,7-DIHYDROXY-4-METHYLCOUMARIN
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Cc1cc(=O)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12252
Name 5,7-DIHYDROXY-4-METHYLCOUMARIN
Phase Preclinical
Structure Type MOL
InChI Key QNVWGEJMXOQQPM-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

192.2
MW (Da)
1.51
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H8O4
MW 192.17
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness 1.17

Activity Summary

IC50 4 meas. best 4.77
Ki 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.72 6.72 190.0 1
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 4.77 4.77 17000.0 1
Unchecked
CHEMBL612545
 IC50 4.46 4.33 34960.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 190.0 nM 6.72 Inhibition of human CA IX incubated for 15 to 4320 mins by by stopped-flow instr... 38308950
Aldo-keto reductase family 1 member B1 IC50 = 17000.0 nM 4.77 Compound was tested for inhibitory concentration against rat lens aldose reducta... 3086557
Unchecked IC50 = 34960.0 nM 4.46 Inhibition of CK2 in rat liver 18251491
Unchecked IC50 = 45400.0 nM 4.34 Inhibition of beta-glucosidase using salicin substrate 21053896
Unchecked IC50 = 64610.0 nM 4.19 Inhibition of alpha-glucosidase using para-nitrophenyl substrate 21053896

Literature References

PubMed DOI Target Context # Activities
22925447 10.1016/j.bmc.2012.07.043 U-937 5
21053896 10.1021/jm100757r Unchecked 4
21215620 10.1016/j.bmcl.2010.12.059 Staphylococcus aureus 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
21215620 10.1016/j.bmcl.2010.12.059 Salmonella typhi 1
38308950 10.1016/j.ejmech.2024.116170 Carbonic anhydrase 9 1
38308950 10.1016/j.ejmech.2024.116170 Unchecked 1
27810240 10.1016/j.bmcl.2016.10.056 Mus musculus 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
21215620 10.1016/j.bmcl.2010.12.059 Aspergillus fumigatus 1
21215620 10.1016/j.bmcl.2010.12.059 Saccharomyces cerevisiae 1
21215620 10.1016/j.bmcl.2010.12.059 Shigella dysenteriae 1
3086557 10.1021/jm00156a031 Aldo-keto reductase family 1 member B1 1
21215620 10.1016/j.bmcl.2010.12.059 Proteus vulgaris 1
21215620 10.1016/j.bmcl.2010.12.059 Escherichia coli 1
21215620 10.1016/j.bmcl.2010.12.059 Candida albicans 1
21215620 10.1016/j.bmcl.2010.12.059 Micrococcus luteus 1
21215620 10.1016/j.bmcl.2010.12.059 Bacillus subtilis 1
20099827 10.1021/jm901652p C-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine