Detailed information for compound 1995545

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.495 | Formula: C23H29N3O2
  • H donors: 1 H acceptors: 1 LogP: 2.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1ccc(cc1)[C@H]1C[C@@H]1NCC(=O)N1CCN(CC1)C
  • InChi: 1S/C23H29N3O2/c1-25-10-12-26(13-11-25)23(27)16-24-22-15-21(22)18-8-6-17(7-9-18)19-4-3-5-20(14-19)28-2/h3-9,14,21-22,24H,10-13,15-16H2,1-2H3/t21-,22+/m1/s1
  • InChiKey: MSZMRGOZLUCVDL-YADHBBJMSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 1A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Lysine-specific histone demethylase 1, putative Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus multilocularis lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma mansoni Lysine-specific histone demethylase 1 Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus granulosus lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Brugia malayi SWIRM domain containing protein Get druggable targets OG5_130448 All targets in OG5_130448
Onchocerca volvulus Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma japonicum ko:K00540 amine oxidase (flavin containing) domain 2 [EC:1.-.-.-], putative Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448

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 Putative ferredoxin reductase 0.1755 0.7089 0.8958
Chlamydia trachomatis thioredoxin reductase 0.0684 0.2531 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0298 0.0887 0.2803
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0298 0.0887 0.2803
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0298 0.0887 0.2803
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0298 0.0887 0.1042
Toxoplasma gondii NADPH-glutathione reductase 0.0298 0.0887 0.2803
Brugia malayi glutamate synthase 0.0107 0.0071 0.0239
Treponema pallidum NADH oxidase 0.0298 0.0887 0.3317
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0298 0.0887 0.2803
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0298 0.0887 0.2975
Onchocerca volvulus 0.0107 0.0071 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0298 0.0887 0.2803
Mycobacterium tuberculosis Probable thioredoxin reductase TrxB2 (TRXR) (TR) 0.0684 0.2531 0.314
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0298 0.0887 0.2803
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.1755 0.7089 0.8958
Giardia lamblia NADH oxidase lateral transfer candidate 0.0298 0.0887 0.3317
Mycobacterium tuberculosis Probable oxidoreductase 0.1946 0.7905 1
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0684 0.2531 1
Trichomonas vaginalis glutathione reductase, putative 0.0298 0.0887 0.3317
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0298 0.0887 0.3317
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0298 0.0887 0.2803
Mycobacterium ulcerans thioredoxin reductase TrxB2 0.0684 0.2531 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.1946 0.7905 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0071 0.0239
Loa Loa (eye worm) thioredoxin reductase 0.079 0.2982 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0298 0.0887 0.3317
Trichomonas vaginalis dihydrolipoamide dehydrogenase, putative 0.0684 0.2531 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0298 0.0887 0.2803
Mycobacterium leprae THIOREDOXIN TRXC (TRX) (MPT46) 0.0684 0.2531 0.314
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0684 0.2531 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0298 0.0887 0.2803
Plasmodium falciparum thioredoxin reductase 0.079 0.2982 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0298 0.0887 0.2803
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0107 0.0071 0.0239
Plasmodium falciparum thioredoxin reductase 0.0298 0.0887 0.2803
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0298 0.0887 0.2803
Toxoplasma gondii thioredoxin reductase 0.079 0.2982 1
Echinococcus granulosus thioredoxin glutathione reductase 0.079 0.2982 1
Giardia lamblia Thioredoxin reductase 0.0684 0.2531 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0192 0.0433 0.1453
Leishmania major trypanothione reductase 0.079 0.2982 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0298 0.0887 0.2803
Plasmodium falciparum glutathione reductase 0.079 0.2982 1
Trypanosoma brucei trypanothione reductase 0.079 0.2982 1
Mycobacterium tuberculosis Probable dehydrogenase 0.1755 0.7089 0.8958
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0298 0.0887 0.2803
Wolbachia endosymbiont of Brugia malayi thioredoxin reductase 0.0684 0.2531 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.1755 0.7089 0.8958
Plasmodium vivax glutathione reductase, putative 0.079 0.2982 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.1946 0.7905 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0298 0.0887 0.2803
Mycobacterium tuberculosis Probable reductase 0.1755 0.7089 0.8958
Loa Loa (eye worm) programmed cell death 8 0.0107 0.0071 0.0239
Trichomonas vaginalis mercuric reductase, putative 0.0298 0.0887 0.3317
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0298 0.0887 0.2803
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0298 0.0887 0.3317
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0298 0.0887 0.2803
Echinococcus multilocularis thioredoxin glutathione reductase 0.079 0.2982 1
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0107 0.0071 0.0239
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0298 0.0887 0.0822
Loa Loa (eye worm) glutathione reductase 0.079 0.2982 1
Plasmodium vivax thioredoxin reductase, putative 0.079 0.2982 1
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0684 0.2531 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0298 0.0887 0.2803
Trypanosoma cruzi trypanothione reductase, putative 0.0298 0.0887 0.2803
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0298 0.0887 0.2803
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0298 0.0887 0.2803
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0298 0.0887 0.3317
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0298 0.0887 0.2803
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.1946 0.7905 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.1755 0.7089 0.8958
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.1755 0.7089 0.8958
Treponema pallidum thioredoxin reductase (trxB) 0.0684 0.2531 1
Brugia malayi glutathione reductase 0.079 0.2982 1
Trypanosoma cruzi trypanothione reductase, putative 0.079 0.2982 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0298 0.0887 0.2803
Entamoeba histolytica thioredoxin reductase, putative 0.0684 0.2531 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.079 0.2982 0.3716
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0192 0.0433 0.1453
Brugia malayi Thioredoxin reductase 0.079 0.2982 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0298 0.0887 0.3317
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0298 0.0887 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0107 0.0071 0.0239
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0298 0.0887 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0107 0.0071 0.0239
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0684 0.2531 1
Plasmodium falciparum glutathione reductase 0.0298 0.0887 0.2803

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 25 nM Biological Assay BINDINGDB. No reference
Ki (binding) = 29800 nM Biological Assay BINDINGDB. No reference
Ki (binding) = 31600 nM BindingDB_Patents: Biological Assay. Biological assay using monoamine oxidase or LSD1. 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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