Detailed information for compound 1612921

Basic information

Technical information
  • TDR Targets ID: 1612921
  • Name: N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)- 1H-indol-5-yl]carbamothioyl]benzamide
  • MW: 390.501 | Formula: C22H22N4OS
  • H donors: 3 H acceptors: 1 LogP: 3.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(=CC1)c1c[nH]c2c1cc(cc2)NC(=S)NC(=O)c1ccccc1
  • InChi: 1S/C22H22N4OS/c1-26-11-9-15(10-12-26)19-14-23-20-8-7-17(13-18(19)20)24-22(28)25-21(27)16-5-3-2-4-6-16/h2-9,13-14,23H,10-12H2,1H3,(H2,24,25,27,28)
  • InChiKey: WLVQDSCVFJYKIP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]amino]-thioxomethyl]benzamide
  • N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiocarbamoyl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus 5-hydroxytryptamine 1D receptor Starlite/ChEMBL No references
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative 5-hydroxytryptamine 1D receptor   119 aa 96 aa 36.5 %
Schistosoma mansoni biogenic amine receptor 5-hydroxytryptamine 1D receptor   119 aa 97 aa 34.0 %
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 5-hydroxytryptamine 1D receptor   119 aa 117 aa 31.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative 5-hydroxytryptamine 1D receptor   119 aa 117 aa 36.8 %
Schistosoma japonicum Octopamine receptor, putative 5-hydroxytryptamine 1D receptor   119 aa 96 aa 36.5 %
Onchocerca volvulus 5-hydroxytryptamine 1D receptor   119 aa 96 aa 39.6 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog 5-hydroxytryptamine 1D receptor   119 aa 100 aa 30.0 %
Loa Loa (eye worm) hypothetical protein 5-hydroxytryptamine 1D receptor   119 aa 97 aa 27.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative 5-hydroxytryptamine 1D receptor   119 aa 104 aa 35.6 %
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 5-hydroxytryptamine 1D receptor   119 aa 99 aa 35.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative 5-hydroxytryptamine 1D receptor   119 aa 100 aa 37.0 %
Echinococcus granulosus biogenic amine 5HT receptor 5-hydroxytryptamine 1D receptor   119 aa 104 aa 44.2 %
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 5-hydroxytryptamine 1D receptor   119 aa 99 aa 37.4 %
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 5-hydroxytryptamine 1D receptor   119 aa 98 aa 39.8 %
Echinococcus multilocularis neuropeptide FF receptor 2 5-hydroxytryptamine 1D receptor   119 aa 118 aa 32.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog 5-hydroxytryptamine 1D receptor   119 aa 102 aa 40.2 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 5-hydroxytryptamine 1D receptor   119 aa 100 aa 30.0 %
Echinococcus multilocularis g protein coupled receptor 5-hydroxytryptamine 1D receptor   119 aa 97 aa 26.8 %
Onchocerca volvulus 5-hydroxytryptamine 1D receptor   119 aa 103 aa 21.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative 5-hydroxytryptamine 1D receptor   119 aa 100 aa 37.0 %
Schistosoma japonicum Octopamine receptor, putative 5-hydroxytryptamine 1D receptor   119 aa 123 aa 34.1 %
Schistosoma mansoni biogenic amine (5HT) receptor 5-hydroxytryptamine 1D receptor   119 aa 96 aa 42.7 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog 5-hydroxytryptamine 1D receptor   119 aa 101 aa 38.6 %
Echinococcus multilocularis neuropeptides capa receptor 5-hydroxytryptamine 1D receptor   119 aa 104 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative 5-hydroxytryptamine 1D receptor   119 aa 98 aa 26.5 %
Echinococcus granulosus biogenic amine 5HT receptor 5-hydroxytryptamine 1D receptor   119 aa 119 aa 41.2 %
Echinococcus granulosus neuropeptide FF receptor 2 5-hydroxytryptamine 1D receptor   119 aa 121 aa 30.6 %
Schistosoma mansoni biogenic amine (dopamine) receptor 5-hydroxytryptamine 1D receptor   119 aa 97 aa 34.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative 5-hydroxytryptamine 1D receptor   119 aa 96 aa 34.4 %
Onchocerca volvulus 5-hydroxytryptamine 1D receptor   119 aa 104 aa 39.4 %
Schistosoma mansoni adenoreceptor 5-hydroxytryptamine 1D receptor   119 aa 100 aa 32.0 %
Echinococcus multilocularis biogenic amine (5HT) receptor 5-hydroxytryptamine 1D receptor   119 aa 104 aa 45.2 %
Schistosoma mansoni amine GPCR 5-hydroxytryptamine 1D receptor   119 aa 98 aa 42.9 %
Brugia malayi Serotonin/octopamine receptor family protein 7 5-hydroxytryptamine 1D receptor   119 aa 102 aa 40.2 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog 5-hydroxytryptamine 1D receptor   119 aa 97 aa 28.9 %
Echinococcus multilocularis serotonin receptor 5-hydroxytryptamine 1D receptor   119 aa 119 aa 41.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor 5-hydroxytryptamine 1D receptor   119 aa 97 aa 23.7 %
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 5-hydroxytryptamine 1D receptor   119 aa 96 aa 42.7 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative 5-hydroxytryptamine 1D receptor   119 aa 119 aa 30.3 %
Schistosoma mansoni biogenic amine (dopamine) receptor 5-hydroxytryptamine 1D receptor   119 aa 100 aa 33.0 %
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative 5-hydroxytryptamine 1D receptor   119 aa 99 aa 43.4 %
Schistosoma mansoni biogenic amine receptor 5-hydroxytryptamine 1D receptor   119 aa 96 aa 37.5 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 5-hydroxytryptamine 1D receptor   119 aa 96 aa 35.4 %
Onchocerca volvulus 5-hydroxytryptamine 1D receptor   119 aa 102 aa 45.1 %
Loa Loa (eye worm) hypothetical protein 5-hydroxytryptamine 1D receptor   119 aa 96 aa 33.3 %
Echinococcus granulosus g protein coupled receptor 5-hydroxytryptamine 1D receptor   119 aa 97 aa 26.8 %
Schistosoma mansoni thyrotropin-releasing hormone receptor 5-hydroxytryptamine 1D receptor   119 aa 108 aa 31.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0027 0.0374 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0374 0.0374
Echinococcus multilocularis calcium release activated calcium channel 0.0454 1 1
Leishmania major p450 reductase, putative 0.0027 0.0374 1
Schistosoma mansoni cytochrome P450 reductase 0.0027 0.0374 0.0308
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0027 0.0374 0.0235
Loa Loa (eye worm) FAD binding domain-containing protein 0.0017 0.0142 0.0142
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.0027 0.0374 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0027 0.0374 1
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0454 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0027 0.0374 1
Treponema pallidum flavodoxin 0.001 0 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0013 0.0069 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 0.0374 1
Plasmodium falciparum nitric oxide synthase, putative 0.0027 0.0374 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0027 0.0374 0.0235
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0027 0.0374 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0027 0.0374 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0024 0.0306 0.8159
Chlamydia trachomatis sulfite reductase 0.0017 0.0142 0.5
Brugia malayi FAD binding domain containing protein 0.0017 0.0142 0.0142
Brugia malayi flavodoxin family protein 0.0027 0.0374 0.0374
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0027 0.0374 1
Trichomonas vaginalis sulfite reductase, putative 0.0027 0.0374 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0027 0.0374 0.0374
Plasmodium vivax flavodoxin domain containing protein 0.0024 0.0306 0.8159
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0027 0.0374 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0013 0.0069 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0014 0.0074 0.0005
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Schistosoma mansoni Protein orai-1 0.0454 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 0.0374 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0027 0.0374 0.0235
Giardia lamblia Hypothetical protein 0.0024 0.0306 0.5
Echinococcus granulosus calcium release activated calcium channel 0.0454 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0017 0.0142 0.0074
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0027 0.0374 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0027 0.0374 0.0235
Brugia malayi FAD binding domain containing protein 0.0027 0.0374 0.0374
Schistosoma mansoni Protein orai-1 0.0454 1 1
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0315 0.6879 0.6879
Giardia lamblia Nitric oxide synthase, inducible 0.0024 0.0306 0.5
Leishmania major cytochrome P450 reductase, putative 0.0024 0.0306 0.8159

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 56 nM Binding Assay BINDINGDB. No reference
IC50 (binding) = 14000 nM Enzyme Assay BINDINGDB. No reference
IC50 (binding) = 43000 nM BindingDB_Patents: Enzyme Assay. Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS). 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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