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Compound Detail

CHEMBL13486

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O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13486
Phase Preclinical
Structure Type MOL
InChI Key DDKGKOOLFLYZDL-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.2
MW (Da)
2.58
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O5
MW 270.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 1.15

Activity Summary

IC50 12 meas. best 7.54
Ki 3 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 7.54 7.54 28.7 1
Macrophage migration inhibitory factor
CHEMBL2085
 IC50 7.42 7.42 38.0 2
Macrophage migration inhibitory factor
CHEMBL2085
 Ki 7.42 6.5533 38.0 3
Tyrosinase
CHEMBL5346
 IC50 5.28 5.28 5230.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.15 5.15 7100.0 1
Melan-a
CHEMBL4296474
 IC50 5.11 5.11 7830.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.98 4.74 10540.0 2
Xanthine dehydrogenase/oxidase
CHEMBL1929
 IC50 4.78 4.78 16800.0 1
Unchecked
CHEMBL612545
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 28.7 nM 7.54 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins 18722771
Macrophage migration inhibitory factor IC50 = 38.0 nM 7.42 Inhibition of human MIF tautomerase activity expressed in Escherichia coli BL21 ... 27156768
Macrophage migration inhibitory factor IC50 = 38.0 nM 7.42 Inhibition of recombinant human His-tagged MIF tautomerization expressed in Esch... 29812929
Macrophage migration inhibitory factor Ki = 38.0 nM 7.42 Inhibitory activity against tautomerase macrophage migration inhibitory factor (... 11170644
Macrophage migration inhibitory factor Ki = 38.0 nM 7.42 Inhibition of human recombinant MIF tautomerase 19090668
Tyrosinase IC50 = 5230.0 nM 5.28 Inhibition of tyrosinase in mouse Melan-a cells by ELISA 20022495
Trypanosoma brucei brucei IC50 = 7100.0 nM 5.15 Antitrypanosomal activity against Trypanosoma brucei brucei MITat 1.2 variant 22... 16441066
Melan-a IC50 = 7830.0 nM 5.11 Inhibition of melanin formation in mouse Melan-a cells after 5 days by ELISA 20022495
NON-PROTEIN TARGET IC50 = 10540.0 nM 4.98 Antioxidant activity assessed as superoxide radical scavenging activity after 2 ... 20022495
Macrophage migration inhibitory factor Ki = 15000.0 nM 4.82 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 27156768
Xanthine dehydrogenase/oxidase IC50 = 16800.0 nM 4.78 Inhibition of xanthine oxidase assessed as decrease of superoxide generation 18722771
NON-PROTEIN TARGET IC50 = 31970.0 nM 4.5 Antioxidant activity assessed DPPH scavenging activity 21848266
Unchecked IC50 = 70000.0 nM 4.16 Inhibition of pig pancreatic lipase type 2 using p-nitrophenyl butyrate as subst... 33646787

Literature References

PubMed DOI Target Context # Activities
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor gamma 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27156768 10.1016/j.bmcl.2016.04.074 Macrophage migration inhibitory factor 2
18722771 10.1016/j.bmcl.2008.08.016 Xanthine dehydrogenase/oxidase 2
20022495 10.1016/j.bmcl.2009.12.021 Melan-a 1
10328294 10.1016/s0960-894x(99)00141-9 Helicobacter pylori 1
35489224 10.1016/j.ejmech.2022.114405 Mus musculus 1
19090668 10.1021/jm801100v Macrophage migration inhibitory factor 1
26322379 10.1021/acs.jmedchem.5b00893 Death-associated protein kinase 1 1
- 10.6019/CHEMBL3301361 No relevant target 1
21848266 10.1021/np100902f NON-PROTEIN TARGET 1
20800321 10.1016/j.ejmech.2010.08.016 Radical scavenging activity 1
20022495 10.1016/j.bmcl.2009.12.021 NON-PROTEIN TARGET 1
18722771 10.1016/j.bmcl.2008.08.016 Radical scavenging activity 1
20022495 10.1016/j.bmcl.2009.12.021 Tyrosinase 1
11170644 10.1021/jm000386o Macrophage migration inhibitory factor 1
16441066 10.1021/np0502600 Vero 1
16441066 10.1021/np0502600 Leishmania donovani 1
16441066 10.1021/np0502600 Trypanosoma brucei brucei 1
7769390 10.1021/np50116a009 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine