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Quick search ChEMBL 36
Compound Detail

CHEMBL210868

AURIN
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O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210868
Name AURIN
Phase Preclinical
Structure Type MOL
InChI Key FYEHYMARPSSOBO-UHFFFAOYSA-N

Known Names

CI-43800 Corallin
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
2
Known Names

Molecular Properties

290.3
MW (Da)
3.59
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H14O3
MW 290.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.38

Activity Summary

IC50 4 meas. best 6.0
Ki 2 meas. best 5.84
EC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.48 1000.0 2
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 Ki 5.84 5.84 1430.0 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 IC50 5.58 5.58 2630.3 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 Ki 5.5 5.5 3150.0 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 IC50 5.39 5.39 4073.8 1
Nuclear factor NF-kappa-B p105 subunit
CHEMBL3251
 EC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Salmonella typhimurium LsrK expressed in Escherichia coli MET1158 ... 33152241
Solute carrier organic anion transporter family member 1B1 Ki = 1430.0 nM 5.84 Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B1 IC50 = 2630.27 nM 5.58 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... 23571415
Solute carrier organic anion transporter family member 1B3 Ki = 3150.0 nM 5.5 Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B3 IC50 = 4073.8 nM 5.39 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce... 23571415
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of LsrK expressed in Escherichia coli LW7 pLW11 harboring assessed as... 33152241
Nuclear factor NF-kappa-B p105 subunit EC50 = 50000.0 nM 4.3 Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleot... 23414143

Literature References

PubMed DOI Target Context # Activities
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 3
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 3
16759101 10.1021/jm050617x Transcription factor p65 2
21803586 10.1016/j.bmc.2011.07.016 Unchecked 2
33152241 10.1021/acs.jmedchem.0c01282 Unchecked 2
16759101 10.1021/jm050617x Radical scavenging activity 1
23414143 10.1021/jm3009647 Nuclear factor NF-kappa-B p105 subunit 1

Data from ChEMBL 36 via Core Engine