Detailed information for compound 176472

Basic information

Technical information
  • TDR Targets ID: 176472
  • Name: 6-(3,4-dihydroxyphenyl)-5,7-dimethylnaphthale ne-2,3-diol
  • MW: 296.317 | Formula: C18H16O4
  • H donors: 4 H acceptors: 4 LogP: 4.11 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1O)c1c(C)cc2c(c1C)cc(c(c2)O)O
  • InChi: 1S/C18H16O4/c1-9-5-12-7-16(21)17(22)8-13(12)10(2)18(9)11-3-4-14(19)15(20)6-11/h3-8,19-22H,1-2H3
  • InChiKey: VNLRAOUGLZVGPK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(3,4-dihydroxyphenyl)-5,7-dimethyl-naphthalene-2,3-diol
  • 2,3-Naphthalenediol, 6-(3,4-dihydroxyphenyl)-5,7-dimethyl-
  • AIDS-112363
  • AIDS112363

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
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0119 0.0116 0.8342
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.5826 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.5826 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0119 0.0116 0.8342
Toxoplasma gondii cathepsin CPC2 0.2211 0.3738 0.3738
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0119 0.0116 0.8342
Onchocerca volvulus 0.0489 0.0756 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.5826 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 0.0139 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.5826 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.5826 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0 0.5
Brugia malayi hypothetical protein 0.0489 0.0756 1
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.2211 0.3738 0.3738
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0132 0.0139 1
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.2211 0.3738 0.3738
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0132 0.0139 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0132 0.0139 1
Loa Loa (eye worm) hypothetical protein 0.0489 0.0756 1
Loa Loa (eye worm) hypothetical protein 0.0489 0.0756 1
Leishmania major trypanothione reductase 0.0052 0 0.5
Mycobacterium tuberculosis Probable reductase 0.0119 0.0116 0.8342
Trypanosoma brucei trypanothione reductase 0.0052 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.5826 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0119 0.0116 0.8342
Echinococcus multilocularis Protein lozenge 0.0061 0.0016 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.3616 0.6171 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0119 0.0116 0.8342
Toxoplasma gondii cathepsin CPC1 0.5826 1 1
Loa Loa (eye worm) runx1 0.0061 0.0016 0.0209

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.7 uM Tested for antiviral activity against Human Immunodeficiency virus (HIV-1) replication in CEM cells. ChEMBL. 11720868
IC50 (functional) = 8.7 uM Tested for antiviral activity against Human Immunodeficiency virus (HIV-1) replication in CEM cells. ChEMBL. 11720868
IC50 (binding) = 23 uM Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase ChEMBL. 11720868
IC50 (binding) = 23 uM Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase ChEMBL. 11720868
TC50 (functional) = 33 uM Cytotoxicity of the compound in a cell viability MTT assay ChEMBL. 11720868

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11720868

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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