Detailed information for compound 56744

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.86 | Formula: C17H26ClN3O2
  • H donors: 2 H acceptors: 1 LogP: 2.72 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCCNC(=O)c2cc(Cl)c(cc2OCCCCC1)N
  • InChi: 1S/C17H26ClN3O2/c1-2-21-8-4-3-5-10-23-16-12-15(19)14(18)11-13(16)17(22)20-7-6-9-21/h11-12H,2-10,19H2,1H3,(H,20,22)
  • InChiKey: WHVQUSLAQBLJHI-UHFFFAOYSA-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
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0281 0.1274 0.0894
Trichomonas vaginalis glucosylceramidase, putative 0.0201 0.057 0.1027
Plasmodium vivax hypothetical protein, conserved 0.0193 0.0498 0.5
Loa Loa (eye worm) trehalase 0.0281 0.1274 0.0894
Loa Loa (eye worm) trehalase 0.0281 0.1274 0.0894
Loa Loa (eye worm) hypothetical protein 0.0281 0.1274 0.0894
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0291 0.1359 0.0333
Onchocerca volvulus Trehalase homolog 0.0281 0.1274 0.4686
Loa Loa (eye worm) hypothetical protein 0.0281 0.1274 0.0894
Trypanosoma cruzi glycosyl hydrolase, putative 0.0136 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0571 0.3822 1
Onchocerca volvulus 0.0281 0.1274 0.4686
Onchocerca volvulus 0.0281 0.1274 0.4686
Onchocerca volvulus 0.0281 0.1274 0.4686
Trypanosoma brucei glycosyl hydrolase, putative 0.0136 0 0.5
Mycobacterium ulcerans glycosyl hydrolase 0.0136 0 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0291 0.1359 0.0982
Trichomonas vaginalis glucosylceramidase, putative 0.0291 0.1359 1
Onchocerca volvulus 0.0281 0.1274 0.4686
Loa Loa (eye worm) hypothetical protein 0.0632 0.4354 0.4108
Trichomonas vaginalis glucosylceramidase, putative 0.0291 0.1359 1
Loa Loa (eye worm) trehalase 0.0281 0.1274 0.0894
Loa Loa (eye worm) TRE-1 protein 0.0281 0.1274 0.0894
Trichomonas vaginalis trehalase, putative 0.0281 0.1274 0.9035
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0571 0.3822 0.3553
Mycobacterium tuberculosis Conserved protein 0.0136 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0281 0.1274 0.0894
Echinococcus multilocularis beta galactosidase 0.0632 0.4354 1
Trichomonas vaginalis glucosylceramidase, putative 0.0291 0.1359 1
Onchocerca volvulus 0.0281 0.1274 0.4686
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0193 0.0498 0.5
Echinococcus granulosus beta galactosidase 0.0632 0.4354 1
Onchocerca volvulus 0.0384 0.2175 1
Trichomonas vaginalis conserved hypothetical protein 0.0281 0.1274 0.9035
Loa Loa (eye worm) TRE-2 protein 0.0281 0.1274 0.0894
Schistosoma mansoni beta-galactosidase 0.0632 0.4354 1
Mycobacterium leprae Possible hydrolase 0.0136 0 0.5
Leishmania major glycosyl hydrolase, putative 0.0136 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0201 0.057 0.1027
Trichomonas vaginalis glucosylceramidase, putative 0.0291 0.1359 1
Trichomonas vaginalis glucosylceramidase, putative 0.0291 0.1359 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.1274 0.0894
Trichomonas vaginalis glucosylceramidase, putative 0.0291 0.1359 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 3 mg kg-1 In vivo antagonism activity against dopamine D2 receptor was measured as emesis in dog when administered subcutaneously ChEMBL. 3397992
ED50 (functional) > 3 mg kg-1 In vivo antagonism activity against dopamine D2 receptor was measured as emesis in dog when administered subcutaneously ChEMBL. 3397992
ED50 (functional) = 10 mg kg-1 In vivo antagonism activity against D2 receptor was measured as stereotypy in rat when administered subcutaneously ChEMBL. 3397992
ED50 (functional) = 10 mg kg-1 In vivo antagonism activity against D2 receptor was measured as stereotypy in rat when administered subcutaneously ChEMBL. 3397992
ED50 (functional) > 40 mg kg-1 In vivo antagonistic activity against dopamine D2 receptor was measured as catalepsy in rat when administered subcutaneously ChEMBL. 3397992
ED50 (functional) > 40 mg kg-1 In vivo antagonistic activity against dopamine D2 receptor was measured as catalepsy in rat when administered subcutaneously ChEMBL. 3397992
Emetic episodes (functional) = 2.3 In vivo antagonism of cisplatin-induced emesis in ferret measured as emetic episodes, twice the dose of 3 mg/kg and in 3 ferrets ChEMBL. 3397992
IC50 (binding) = 7.7 nM In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]-spiperone binding ChEMBL. 3397992
IC50 (binding) = 7.7 nM In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]-spiperone binding ChEMBL. 3397992
Protection (functional) = 67 % In vivo antagonism of cisplatin-induced emesis in ferret measured as percentage protection for twice the dose of 3 mg/kg and in 3 ferrets ChEMBL. 3397992

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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