Detailed information for compound 165447

Basic information

Technical information
  • TDR Targets ID: 165447
  • Name: 5-[4-[(2-heptyl-2,5,7,8-tetramethyl-3,4-dihyd rochromen-6-yl)oxy]-1-(6-sulfonaphthalen-1-yl )but-1-enyl]naphthalene-2-sulfonic acid
  • MW: 770.993 | Formula: C44H50O8S2
  • H donors: 2 H acceptors: 6 LogP: 11.5 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCC1(C)CCc2c(O1)c(C)c(c(c2C)OCCC=C(c1cccc2c1ccc(c2)S(=O)(=O)O)c1cccc2c1ccc(c2)S(=O)(=O)O)C
  • InChi: 1S/C44H50O8S2/c1-6-7-8-9-10-24-44(5)25-23-36-31(4)42(29(2)30(3)43(36)52-44)51-26-13-18-41(39-16-11-14-32-27-34(53(45,46)47)19-21-37(32)39)40-17-12-15-33-28-35(54(48,49)50)20-22-38(33)40/h11-12,14-22,27-28H,6-10,13,23-26H2,1-5H3,(H,45,46,47)(H,48,49,50)
  • InChiKey: HYZFQWZAQKBWFO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[4-(2-heptyl-2,5,7,8-tetramethyl-chroman-6-yl)oxy-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid
  • 5-[4-[(2-heptyl-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl)oxy]-1-(6-sulfo-1-naphthyl)but-1-enyl]-2-naphthalenesulfonic acid
  • 5-[4-(2-heptyl-2,5,7,8-tetramethylchroman-6-yl)oxy-1-(6-sulfonaphthalen-1-yl)but-1-enyl]naphthalene-2-sulfonic acid
  • 5-[4-[(2-heptyl-2,5,7,8-tetramethyl-6-chromanyl)oxy]-1-(6-sulfo-1-naphthyl)but-1-enyl]-2-naphthalenesulfonic acid
  • 5-[4-(2-heptyl-2,5,7,8-tetramethyl-chroman-6-yl)oxy-1-(6-sulfonaphthalen-1-yl)but-1-enyl]naphthalene-2-sulfonic acid
  • 2-Naphthalenesulfonic acid, 5,5'-[4-[(2-heptyl-3,4-dihydro-2,5,7,8-tetramethyl-2H-1-benzopyran-6-yl)oxy]-1-butenylidene]bis-
  • AIDS-415970
  • AIDS415970

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 ulcerans fatty-acid-CoA ligase 0.0025 0.0162 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.1751 0.1732
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0162 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0162 0.014
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0096 0.1751 0.1153
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0162 0.5
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0096 0.1751 0.1153
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0162 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0096 0.1751 0.1153
Schistosoma mansoni beta-galactosidase 0.0465 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0162 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0096 0.1751 0.1153
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0162 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0096 0.1751 0.1153
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0676 0.3234
Loa Loa (eye worm) hypothetical protein 0.0465 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0162 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0162 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0162 1
Echinococcus multilocularis beta galactosidase 0.0465 1 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0162 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0096 0.1751 0.1153
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0023 0.139
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0142 0.2784 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0162 0.5
Loa Loa (eye worm) hypothetical protein 0.0465 1 1
Toxoplasma gondii melibiase subfamily protein 0.0096 0.1751 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0162 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0162 0.014
Loa Loa (eye worm) hypothetical protein 0.0025 0.0162 0.014
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0162 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0162 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0096 0.1751 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0162 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0096 0.1751 0.1153
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0096 0.1751 0.1153
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0096 0.1751 0.1153
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0676 0.0655
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0023 0.5
Onchocerca volvulus 0.0025 0.0162 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0162 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0162 0.5
Plasmodium vivax hypothetical protein, conserved 0.0142 0.2784 1
Brugia malayi Melibiase family protein 0.0096 0.1751 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0162 1

Activities

Activity type Activity value Assay description Source Reference
clogP = 7.25 Calculated partition coefficient (clogP) (Cerius 2) ChEMBL. No reference
IC50 (functional) = 23 uM Inhibition of gp120 binding to CEM cells in vitro. ChEMBL. No reference
IC50 (binding) = 41 uM Inhibition of HIV gp120 binding to CD4 receptor using ELISA assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No literature references available for this target.

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