Detailed information for compound 941458

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.846 | Formula: C17H25ClN2O2
  • H donors: 0 H acceptors: 1 LogP: 3.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C1Cc2cccc3c2N(C1)C(=O)OC3)CCC.Cl
  • InChi: 1S/C17H24N2O2.ClH/c1-3-8-18(9-4-2)15-10-13-6-5-7-14-12-21-17(20)19(11-15)16(13)14;/h5-7,15H,3-4,8-12H2,1-2H3;1H
  • InChiKey: WDOATQQCPXEHIW-UHFFFAOYSA-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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL 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_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor 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 japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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
Echinococcus multilocularis serotonin 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
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
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 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major cathepsin L-like protease 0.0208 1 0.5
Echinococcus multilocularis cysteine protease 0.0208 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0208 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0153 0.4492 0.4492
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0208 1 1
Brugia malayi Cathepsin L-like precursor 0.014 0.3182 0.3182
Entamoeba histolytica cysteine protease, putative 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0208 1 1
Brugia malayi Cathepsin L-like precursor 0.0208 1 1
Echinococcus multilocularis cysteine protease 0.0208 1 1
Brugia malayi Cathepsin L-like precursor 0.0208 1 1
Loa Loa (eye worm) cysteine protease 0.0208 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0208 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0208 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.4492 0.1922
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Echinococcus granulosus cathepsin l1 0.0208 1 1
Leishmania major cathepsin L-like protease 0.0208 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0153 0.4492 0.4492
Entamoeba histolytica cysteine proteinase, putative 0.0208 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.014 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0208 1 1
Echinococcus multilocularis serotonin receptor 0.0153 0.4492 0.4492
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.014 0.3182 0.3182
Onchocerca volvulus 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0208 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Leishmania major cathepsin L-like protease 0.0208 1 0.5
Brugia malayi Cathepsin L-like precursor 0.0208 1 1
Brugia malayi Cathepsin L-like precursor 0.014 0.3182 0.3182
Echinococcus multilocularis cathepsin L cysteine protease 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Brugia malayi Cathepsin L-like precursor 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0208 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.014 0.3182 0.3182
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0208 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0208 1 1
Onchocerca volvulus Cathepsin L homolog 0.0208 1 1
Onchocerca volvulus 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.014 0.3182 0.3182
Leishmania major cysteine peptidase A (CPA) 0.0208 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Plasmodium vivax vivapain-2 0.0208 1 1
Leishmania major cathepsin L-like protease 0.0208 1 0.5
Brugia malayi Papain family cysteine protease containing protein 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0208 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0208 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Loa Loa (eye worm) hypothetical protein 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Entamoeba histolytica cysteine proteinase, putative 0.014 0.3182 0.3182
Onchocerca volvulus 0.0208 1 1
Onchocerca volvulus Cathepsin F homolog 0.0208 1 1
Echinococcus multilocularis serotonin receptor 0.0153 0.4492 0.4492
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0208 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0208 1 1
Loa Loa (eye worm) ctsf protein 0.0208 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Leishmania major cathepsin L-like protease 0.0208 1 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0208 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0208 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Onchocerca volvulus Cathepsin L homolog 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0208 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0208 1 1
Leishmania major cathepsin L-like protease 0.0208 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0208 1 1
Onchocerca volvulus 0.0208 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.4492 0.1922
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Onchocerca volvulus 0.0208 1 1
Onchocerca volvulus 0.0208 1 1
Leishmania major cathepsin L-like protease 0.0208 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0208 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.014 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0208 1 1
Brugia malayi Cathepsin L-like precursor 0.0208 1 1
Leishmania major cathepsin L-like protease 0.0208 1 0.5
Loa Loa (eye worm) fibroinase 0.0208 1 1
Echinococcus granulosus cathepsin l1 0.014 0.3182 0.3182
Trypanosoma cruzi cysteine peptidase, putative 0.0208 1 1
Plasmodium vivax vivapain-2 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0208 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0208 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0208 1 1
Brugia malayi cathepsin L-like precursor 0.014 0.3182 0.3182
Onchocerca volvulus 0.0208 1 1
Toxoplasma gondii cathepsin CPL 0.0208 1 0.5
Plasmodium falciparum cysteine proteinase falcipain 3 0.0208 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 31 nM Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus. ChEMBL. 1348089
Ki (binding) = 292 nM Ability to displace [3H]-raclopride from dopamine receptor D2 in rat striatal homogenates. ChEMBL. 1348089

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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