Detailed information for compound 1082112

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.402 | Formula: C20H23NO2
  • H donors: 1 H acceptors: 1 LogP: 4.02 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1c2ccc(cc2C(=CC1(C)C)C)O
  • InChi: 1S/C20H23NO2/c1-14-12-20(2,3)21(19-10-7-16(22)11-18(14)19)13-15-5-8-17(23-4)9-6-15/h5-12,22H,13H2,1-4H3
  • InChiKey: BOUJJPLMDBMFNR-UHFFFAOYSA-N  

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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Brugia malayi Pre-SET motif family protein 0.0031 0.0306 0.0583
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0397 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0275 0.9006
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Mycobacterium tuberculosis Possible oxidoreductase 0.0027 0.0192 0.0192
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Schistosoma mansoni dihydropteridine reductase 0.0027 0.0192 0.6277
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.0192 0.0192
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0027 0.0192 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Onchocerca volvulus 0.0031 0.0306 0.0195
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0027 0.0192 0.0366
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.0027 0.0192 0.0192
Mycobacterium ulcerans oxidoreductase 0.0027 0.0192 0.0192
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0306 1
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0027 0.0192 0.0192
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0027 0.0192 0.0192
Loa Loa (eye worm) oxidoreductase 0.0027 0.0192 0.0366
Onchocerca volvulus 0.0247 0.6036 1
Leishmania major pteridine reductase 1 0.0027 0.0192 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.0192 0.0192
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0027 0.0192 0.0192
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.0192 0.0192
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0397 1 1
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.0027 0.0192 0.0192
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Plasmodium vivax SET domain protein, putative 0.0031 0.0306 0.0306
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0027 0.0192 0.0366
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0397 1 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0027 0.0192 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0027 0.0192 0.6277
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Leishmania major oxidoreductase-like protein 0.0027 0.0192 1
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0027 0.0192 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0027 0.0192 0.0192
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0397 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0397 1 1
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0027 0.0192 0.0192
Trichomonas vaginalis hypothetical protein 0.0397 1 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0027 0.0192 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0306 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Trichomonas vaginalis set domain proteins, putative 0.0247 0.6036 0.6036
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0306 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0027 0.0192 0.0192
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0306 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Loa Loa (eye worm) retinol dehydrogenase 12 0.0027 0.0192 0.0366
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0027 0.0192 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0027 0.0192 0.6277
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Brugia malayi Pre-SET motif family protein 0.0217 0.524 1
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0027 0.0192 0.0192
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0027 0.0192 0.6277
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0027 0.0192 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.0027 0.0192 0.0192
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.0027 0.0192 0.0192
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0217 0.524 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0306 0.0583
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0306 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.0192 0.0192
Trypanosoma brucei pteridine reductase 1 0.0027 0.0192 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Mycobacterium tuberculosis Possible oxidoreductase 0.0027 0.0192 0.0192
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0027 0.0192 0.0192
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0027 0.0192 0.0366
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.0192 0.0192
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0306 0.0306
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0306 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0027 0.0192 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.0192 0.0192
Plasmodium falciparum enoyl-acyl carrier reductase 0.0397 1 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0027 0.0192 0.0192
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0397 1 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0027 0.0192 1
Trypanosoma brucei oxidoreductase-like protein 0.0027 0.0192 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0027 0.0192 0.0366
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0306 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0027 0.0192 0.0192

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.17 microM Antitrypanosomal activity against bloodstream Trypanosoma brucei rhodesiense STIB 900 after 70 hrs by alamar blue assay ChEMBL. 20047276

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 20047276

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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