Detailed information for compound 502375

Basic information

Technical information
  • TDR Targets ID: 502375
  • Name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2 ,3-dihydrochromen-4-one
  • MW: 302.279 | Formula: C16H14O6
  • H donors: 3 H acceptors: 4 LogP: 2.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2O)O
  • InChi: 1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3
  • InChiKey: FTODBIPDTXRIGS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-one
  • 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
  • 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-2,3-dihydrochromen-4-one
  • homoeriodictyol
  • 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one
  • 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-chromanone
  • ACon1_000195
  • MLS000876962
  • SMR000440598
  • 3'-Methyl eriodictyol
  • ST5331534
  • MEGxp0_000571

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) ShTK domain-containing protein 0.0106 0.1819 0.3553
Onchocerca volvulus 0.0065 0.0985 0.2515
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0097 0.1631 0.3185
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0136 0.2431 0.3908
Onchocerca volvulus 0.0106 0.1819 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0051 0.0705 0.1377
Onchocerca volvulus 0.0106 0.1819 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0268 0.5121 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0268 0.5121 0.4588
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0268 0.5121 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0268 0.5121 0.4588
Echinococcus granulosus nuclear factor of activated T cells 5 0.0085 0.1388 0.2711
Brugia malayi Common central domain of tyrosinase family protein 0.0106 0.1819 0.2523
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0268 0.5121 1
Brugia malayi hypothetical protein 0.0076 0.1208 0.1138
Brugia malayi ShTK domain containing protein 0.0106 0.1819 0.2523
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1819 0.2523
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0065 0.0985 0.1924
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1819 0.2523
Onchocerca volvulus 0.0065 0.0985 0.2515
Loa Loa (eye worm) hypothetical protein 0.0268 0.5121 1
Onchocerca volvulus 0.0076 0.1208 0.4508
Echinococcus multilocularis jun protein 0.0097 0.1631 0.3185
Loa Loa (eye worm) hypothetical protein 0.0054 0.0758 0.148
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1819 0.2523
Loa Loa (eye worm) ShTK domain-containing protein 0.0106 0.1819 0.3553
Schistosoma mansoni hypothetical protein 0.0078 0.1262 0.0306
Loa Loa (eye worm) tyrosinase 1 0.0106 0.1819 0.3553
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0065 0.0985 0.1924
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0065 0.0985 0.2515
Schistosoma mansoni jun-related protein 0.0078 0.1262 0.0306
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0268 0.5121 1
Onchocerca volvulus 0.0106 0.1819 1
Onchocerca volvulus 0.0065 0.0985 0.2515
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0132 0.235 0.3724
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0097 0.1631 0.3185
Echinococcus granulosus jun protein 0.0097 0.1631 0.3185
Loa Loa (eye worm) DOMON domain-containing protein 0.0051 0.0705 0.1377
Schistosoma mansoni tyrosinase precursor 0.0106 0.1819 0.0925
Onchocerca volvulus 0.0065 0.0985 0.2515
Loa Loa (eye worm) DOMON domain-containing protein 0.0051 0.0705 0.1377
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0085 0.1388 0.2711
Loa Loa (eye worm) hypothetical protein 0.0094 0.1577 0.3079
Loa Loa (eye worm) hypothetical protein 0.0106 0.1819 0.3553
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0106 0.1819 0.2523
Loa Loa (eye worm) hypothetical protein 0.0106 0.1819 0.3553
Brugia malayi bZIP transcription factor family protein 0.0097 0.1631 0.2096
Onchocerca volvulus 0.0106 0.1819 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.5121 1
Schistosoma mansoni tyrosinase precursor 0.0106 0.1819 0.0925

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 240 nM Inhibition of CYP1B1 (unknown origin) ChEMBL. 17544277
IC50 (ADMET) > 4000 nM Inhibition of CYP1A1 (unknown origin) ChEMBL. 17544277
IC50 (ADMET) > 4000 nM Inhibition of CYP1A2 (unknown origin) ChEMBL. 17544277
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288] ChEMBL. No reference
Inhibition (binding) Inhibition of NF-kappaB signaling in human MDA-MB-231 cells assessed as reduction in PMA-stimulated MMP9 mRNA expression at 25 uM pre-incubated before PMA stimulation by quantitative RT-PCR method ChEMBL. 25190466
Inhibition (binding) Inhibition of NF-kappaB signaling in human MDA-MB-231 cells assessed as reduction in PMA-stimulated COX2 mRNA expression at 25 uM pre-incubated before PMA stimulation by quantitative RT-PCR method ChEMBL. 25190466
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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