Detailed information for compound 1488428

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.434 | Formula: C23H23NO3
  • H donors: 0 H acceptors: 1 LogP: 4.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CC(=O)N(c1cccc(c1)c1ccc(cc1)OC)C
  • InChi: 1S/C23H23NO3/c1-24(23(25)15-17-7-11-21(26-2)12-8-17)20-6-4-5-19(16-20)18-9-13-22(27-3)14-10-18/h4-14,16H,15H2,1-3H3
  • InChiKey: ULDJPCOTLLHGNI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Onchocerca volvulus 0.0023 0.0089 0.5
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0088 0.1088 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0089 0.0338
Leishmania major fructose-1,6-bisphosphate aldolase 0.0088 0.1088 0.392
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0088 0.1088 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0089 0.0338
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0088 0.1088 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0089 0.0338
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0088 0.1088 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0089 0.0338
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0089 0.0338
Brugia malayi fructose-bisphosphate aldolase 1 0.0088 0.1088 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0089 0.082
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0089 0.0338
Brugia malayi fructose-bisphosphate aldolase 2 0.0088 0.1088 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0088 0.1088 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0672 1 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) 0.019 0.2636 1
Leishmania major phosphoinositide phosphatase 0.019 0.2636 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0088 0.1088 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0089 0.0338
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0088 0.1088 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0088 0.1088 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0088 0.1088 0.5
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0055 0.0571 1
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0088 0.1088 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0089 0.5
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0088 0.1088 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0089 0.082
Trichomonas vaginalis conserved hypothetical protein 0.019 0.2636 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0089 0.0338
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB 0.019 0.2636 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0089 0.082
Leishmania major hypothetical protein, unknown function 0.0055 0.0571 0.189
Plasmodium falciparum fructose-bisphosphate aldolase 0.0088 0.1088 1
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.0571 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0089 0.0338
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0089 0.0338
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0089 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0672 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 10 % Inhibition of [3H]E2 binding to human placental 17beta-HSD2 at 1 uM after 20 mins ChEMBL. 21211981
Inhibition (binding) = 25 % Inhibition of [3H]E1 binding to human placental 17beta-HSD1 at 1 uM after 20 mins ChEMBL. 21211981

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

1 literature reference was collected for this gene.

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