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Compound Detail

CHEMBL490170

HOMOERIODICTYOL
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COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490170
Name HOMOERIODICTYOL
Phase Preclinical
Structure Type MOL
InChI Key FTODBIPDTXRIGS-ZDUSSCGKSA-N

Known Names

(+/-)-Homoeriodictyol (-)-Homoeriodictyol
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

302.3
MW (Da)
2.52
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.79
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 C16H14O6
MW 302.28
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.74

Activity Summary

IC50 7 meas. best 6.62
EC50 1 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.62 6.3333 240.0 3
Cytochrome P450 1A1
CHEMBL2231
 IC50 4.72 4.72 19100.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.42 4.42 37768.0 2
Aorta
CHEMBL613606
 EC50 4.09 4.09 82000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 IC50 = 240.0 nM 6.62 Inhibition of CYP1B1 17544277
Cytochrome P450 1B1 IC50 = 240.0 nM 6.62 Inhibition of CYP1B1 in human liver microsomes using ethoxyresorufin as substrat... 28458135
Cytochrome P450 1B1 IC50 = 1716.0 nM 5.76 Inhibition of human CYP1B1 by EROD assay 20696580
Cytochrome P450 1A1 IC50 = 19109.0 nM 4.72 Inhibition of human CYP1A1 by EROD assay 20696580
Cytochrome P450 1A1 IC50 = 19100.0 nM 4.72 Inhibition of CYP1A1 in human liver microsomes using ethoxyresorufin as substrat... 28458135
Cytochrome P450 1A2 IC50 = 37768.0 nM 4.42 Inhibition of human CYP1A2 by EROD assay 20696580
Cytochrome P450 1A2 IC50 = 37800.0 nM 4.42 Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrat... 28458135
Aorta EC50 = 82000.0 nM 4.09 Vasorelaxant activity in rat aortic ring assessed as inhibition of phenylephrine... 19442520

Literature References

PubMed DOI Target Context # Activities
26517554 10.1021/acs.jnatprod.5b00075 ADMET 9
26517554 10.1021/acs.jnatprod.5b00075 Unchecked 3
24617915 10.1021/np4009706 No relevant target 2
19442520 10.1016/j.bmcl.2009.04.120 Aorta 2
19442520 10.1016/j.bmcl.2009.04.120 PC-12 1
30227999 10.1016/j.bmc.2018.09.010 Nuclear factor erythroid 2-related factor 2 1
28458135 10.1016/j.ejmech.2017.04.042 Cytochrome P450 1A2 1
28458135 10.1016/j.ejmech.2017.04.042 Cytochrome P450 1A1 1
28458135 10.1016/j.ejmech.2017.04.042 Cytochrome P450 1B1 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
17544277 10.1016/j.bmc.2007.05.046 Cytochrome P450 1B1 1
20696580 10.1016/j.bmc.2010.07.020 Cytochrome P450 1A2 1
20696580 10.1016/j.bmc.2010.07.020 Cytochrome P450 1A1 1
20696580 10.1016/j.bmc.2010.07.020 Cytochrome P450 1B1 1
19307119 10.1016/j.bmcl.2009.03.017 HEK293 1
8882428 10.1021/np960057s Monocyte 1
1593282 10.1021/np50081a012 Unchecked 1
17544277 10.1016/j.bmc.2007.05.046 Cytochrome P450 1A2 1
17544277 10.1016/j.bmc.2007.05.046 Cytochrome P450 1A1 1

Data from ChEMBL 36 via Core Engine