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Compound Detail

CHEMBL187368

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O=c1c2ccccc2oc2cccc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187368
Phase Preclinical
Structure Type MOL
InChI Key BNLRKUSVMCIOGU-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

212.2
MW (Da)
2.65
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.58
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 C13H8O3
MW 212.20
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness 0.84

Activity Summary

IC50 4 meas. best 6.51
EC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.51 6.51 310.0 1
Danio rerio
CHEMBL613963
 EC50 6.21 6.21 620.0 1
Tyrosinase
CHEMBL1973
 IC50 5.05 5.05 8830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 310.0 nM 6.51 Concentration required to inhibit monoamine oxidase activity by 50% 15482934
Danio rerio EC50 = 620.0 nM 6.21 Lipid lowering activity in zebrafish embryos by Nile red fat metabolism assay 29626799
Tyrosinase IC50 = 8830.0 nM 5.05 Inhibition of Tyrosinase (unknown origin) using tyrosine as substrate incubated ... 33242700

Literature References

PubMed DOI Target Context # Activities
33242700 10.1016/j.bmc.2020.115873 Unchecked 3
29626799 10.1016/j.ejmech.2018.03.036 Danio rerio 3
18632275 10.1016/j.bmc.2008.06.043 Unchecked 2
33242700 10.1016/j.bmc.2020.115873 Tyrosinase 2
29626799 10.1016/j.ejmech.2018.03.036 3T3-L1 2
19428155 10.1016/j.ejmech.2009.04.011 MDA-MB-231 1
22537683 10.1016/j.bmc.2012.03.074 Staphylococcus aureus 1
22537683 10.1016/j.bmc.2012.03.074 Streptococcus pneumoniae 1
22537683 10.1016/j.bmc.2012.03.074 Streptococcus pyogenes 1
22537683 10.1016/j.bmc.2012.03.074 Moraxella catarrhalis 1
22537683 10.1016/j.bmc.2012.03.074 Haemophilus influenzae 1
22537683 10.1016/j.bmc.2012.03.074 Escherichia coli 1
22537683 10.1016/j.bmc.2012.03.074 HepG2 1
22537683 10.1016/j.bmc.2012.03.074 Jurkat 1
- 10.6019/CHEMBL3301361 No relevant target 1
19428155 10.1016/j.ejmech.2009.04.011 MCF7 1
19428155 10.1016/j.ejmech.2009.04.011 NCI-H460 1
19428155 10.1016/j.ejmech.2009.04.011 SF-268 1
15482934 10.1016/j.bmcl.2004.08.066 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine