Detailed information for compound 938983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.833 | Formula: C19H20ClN3O4
  • H donors: 1 H acceptors: 3 LogP: 3.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)[N+](=O)[O-])C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
  • InChi: 1S/C19H20ClN3O4/c20-12-3-6-17(18(8-12)23(25)26)19(24)21-13-9-14-4-5-15(10-13)22(14)11-16-2-1-7-27-16/h1-3,6-8,13-15H,4-5,9-11H2,(H,21,24)/t13-,14-,15+
  • InChiKey: IHFKUUHNHKRBIO-QKDCVEJESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0323 0.9394 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0112 0.1861 0.5
Entamoeba histolytica protein kinase, putative 0.012 0.2137 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0112 0.1861 0.1982
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0112 0.1861 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0112 0.1861 0.0932
Trypanosoma brucei aurora B kinase 0.012 0.2137 0.2275
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.009 0.1087 0.1157
Trypanosoma cruzi cdc2-related kinase 3 0.009 0.1087 0.1157
Plasmodium falciparum thioredoxin reductase 0.0323 0.9394 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.034 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0112 0.1861 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0323 0.9394 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0112 0.1861 0.0932
Leishmania major trypanothione reductase 0.0323 0.9394 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0112 0.1861 0.1982
Echinococcus multilocularis aurora kinase A 0.012 0.2137 0.1264
Toxoplasma gondii NADPH-glutathione reductase 0.0112 0.1861 0.0932
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0112 0.1861 0.5
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.012 0.2137 0.1264
Echinococcus granulosus biogenic amine 5HT receptor 0.0153 0.3319 0.2687
Entamoeba histolytica protein kinase, putative 0.012 0.2137 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0112 0.1861 0.5
Toxoplasma gondii thioredoxin reductase 0.0323 0.9394 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0112 0.1861 0.1982
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.009 0.1087 0.0165
Schistosoma mansoni biogenic amine (5HT) receptor 0.0153 0.3319 0.2504
Trypanosoma brucei trypanothione reductase 0.0323 0.9394 1
Brugia malayi serine/threonine kinase 12 0.012 0.2137 0.1452
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0112 0.1861 0.5
Giardia lamblia Aurora kinase 0.012 0.2137 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0112 0.1861 0.5
Trypanosoma brucei cdc2-related kinase 3 0.009 0.1087 0.1157
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0112 0.1861 0.0932
Trypanosoma cruzi cdc2-related kinase 1 0.009 0.1087 0.1157
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0112 0.1861 0.1982
Loa Loa (eye worm) thioredoxin reductase 0.0323 0.9394 0.9331
Plasmodium vivax glutathione reductase, putative 0.0323 0.9394 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0112 0.1861 0.1982
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0112 0.1861 0.1982
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0112 0.1861 0.0932
Loa Loa (eye worm) hypothetical protein 0.0153 0.3319 0.2628
Brugia malayi Protein kinase domain containing protein 0.009 0.1087 0.0311
Loa Loa (eye worm) AUR protein kinase 0.012 0.2137 0.1324
Plasmodium vivax thioredoxin reductase, putative 0.0323 0.9394 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0323 0.9394 1
Plasmodium falciparum glutathione reductase 0.0112 0.1861 0.0932
Trypanosoma cruzi aurora B kinase, putative 0.012 0.2137 0.2275
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0112 0.1861 0.0869
Plasmodium falciparum thioredoxin reductase 0.0112 0.1861 0.0932
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0112 0.1861 0.1982
Trichomonas vaginalis AGC family protein kinase 0.012 0.2137 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.012 0.2137 1
Entamoeba histolytica protein kinase domain containing protein 0.012 0.2137 1
Plasmodium falciparum glutathione reductase 0.0323 0.9394 1
Loa Loa (eye worm) AUR protein kinase 0.012 0.2137 0.1324
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.012 0.2137 1
Loa Loa (eye worm) glutathione reductase 0.0323 0.9394 0.9331
Loa Loa (eye worm) hypothetical protein 0.0153 0.3319 0.2628
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0112 0.1861 0.1982
Brugia malayi serine/threonine-protein kinase 6 0.012 0.2137 0.1452
Toxoplasma gondii aurora kinase 0.012 0.2137 0.1264
Trichomonas vaginalis glutathione reductase, putative 0.0112 0.1861 0.7376
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0112 0.1861 0.1982
Trichomonas vaginalis mercuric reductase, putative 0.0112 0.1861 0.7376
Trypanosoma cruzi trypanothione reductase, putative 0.0323 0.9394 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0112 0.1861 0.1982
Plasmodium vivax serine/threonine protein kinase 6, putative 0.012 0.2137 0.1264
Plasmodium falciparum serine/threonine protein kinase, putative 0.012 0.2137 0.1264
Trichomonas vaginalis AGC family protein kinase 0.012 0.2137 1
Brugia malayi Thioredoxin reductase 0.0323 0.9394 0.9341
Brugia malayi glutathione reductase 0.0323 0.9394 0.9341
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0112 0.1861 0.1153
Schistosoma mansoni protein kinase 0.012 0.2137 0.1178
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0112 0.1861 0.1982
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0112 0.1861 0.1982
Brugia malayi cell division control protein 2 homolog 0.009 0.1087 0.0311
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0112 0.1861 0.0932
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0112 0.1861 0.1982
Trypanosoma cruzi trypanothione reductase, putative 0.0112 0.1861 0.1982
Trichomonas vaginalis AGC family protein kinase 0.012 0.2137 1
Trypanosoma brucei cdc2-related kinase 1 0.009 0.1087 0.1157
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.009 0.1087 0.0165
Treponema pallidum NADH oxidase 0.0112 0.1861 0.5
Echinococcus granulosus serine:threonine protein kinase 12 B 0.012 0.2137 0.1264
Entamoeba histolytica protein kinase , putative 0.012 0.2137 1
Schistosoma mansoni serine/threonine protein kinase 0.034 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.009 0.1087 0.1157
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0112 0.1861 0.0932
Echinococcus multilocularis serotonin receptor 0.0153 0.3319 0.2687
Leishmania major protein kinase, putative 0.012 0.2137 0.2275
Echinococcus granulosus aurora kinase A 0.012 0.2137 0.1264
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0112 0.1861 0.0932
Trichomonas vaginalis AGC family protein kinase 0.012 0.2137 1
Loa Loa (eye worm) AUR protein kinase 0.012 0.2137 0.1324
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0112 0.1861 0.1982
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.009 0.1087 0.0165
Schistosoma mansoni serine/threonine protein kinase 0.012 0.2137 0.1178
Giardia lamblia NADH oxidase lateral transfer candidate 0.0112 0.1861 0.7376
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0112 0.1861 0.1982
Brugia malayi serine/threonine protein kinase 6 0.012 0.2137 0.1452
Trypanosoma cruzi cdc2-related kinase 1 0.009 0.1087 0.1157
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.012 0.2137 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.009 0.1087 0.1157
Echinococcus multilocularis serotonin receptor 0.0153 0.3319 0.2687
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0112 0.1861 0.1982

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16000 nM Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting ChEMBL. 21816515
Ki (binding) = 19000 nM Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting ChEMBL. 21816515
Ki (binding) = 32000 nM Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting ChEMBL. 21816515

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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