Detailed information for compound 1918474

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.9 | Formula: C22H25ClN2O
  • H donors: 0 H acceptors: 0 LogP: 5.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)N1CCCN(CC1)CCCc1cc2c(o1)cccc2
  • InChi: 1S/C22H25ClN2O/c23-19-8-10-20(11-9-19)25-14-4-13-24(15-16-25)12-3-6-21-17-18-5-1-2-7-22(18)26-21/h1-2,5,7-11,17H,3-4,6,12-16H2
  • InChiKey: MKNOKGDTUIIQRL-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
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D5 Starlite/ChEMBL References
Rattus norvegicus Dopamine D4 receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134111 All targets in OG5_134111
Brugia malayi Dopamine receptor protein 1 Get druggable targets OG5_134111 All targets in OG5_134111
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D4 receptor   387 aa 350 aa 31.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Dopamine D4 receptor   387 aa 356 aa 26.4 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Brugia malayi sulfakinin receptor protein Dopamine D4 receptor   387 aa 316 aa 22.8 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog Dopamine D4 receptor   387 aa 371 aa 27.0 %
Schistosoma mansoni amine GPCR Dopamine D4 receptor   387 aa 394 aa 26.6 %
Loa Loa (eye worm) hypothetical protein Dopamine D4 receptor   387 aa 368 aa 26.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Dopamine D4 receptor   387 aa 347 aa 23.3 %
Echinococcus granulosus g protein coupled receptor Dopamine D4 receptor   387 aa 342 aa 21.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Dopamine D4 receptor   387 aa 356 aa 23.6 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Dopamine D4 receptor   387 aa 373 aa 29.0 %
Loa Loa (eye worm) hypothetical protein Dopamine D4 receptor   387 aa 355 aa 22.3 %
Onchocerca volvulus Dopamine D4 receptor   387 aa 315 aa 22.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Dopamine D4 receptor   387 aa 349 aa 31.2 %
Onchocerca volvulus Dopamine D4 receptor   387 aa 391 aa 30.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D4 receptor   387 aa 373 aa 28.7 %
Onchocerca volvulus Dopamine D4 receptor   387 aa 346 aa 34.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D4 receptor   387 aa 378 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0073 0.0525 0.0038
Trypanosoma cruzi Aminopeptidase M1, putative 0.0117 0.1465 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0117 0.1465 0.067
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0117 0.1465 0.1279
Trypanosoma brucei Aminopeptidase M1, putative 0.0117 0.1465 0.5
Toxoplasma gondii peptidase family M13 protein 0.0097 0.1032 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0117 0.1465 0.1279
Loa Loa (eye worm) hypothetical protein 0.0357 0.6612 0.6438
Onchocerca volvulus 0.0398 0.7497 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.4981 0.4723
Echinococcus granulosus aminopeptidase N 0.0398 0.7497 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0117 0.1465 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.1032 0.0572
Loa Loa (eye worm) hypothetical protein 0.0514 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0117 0.1465 0.1279
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0117 0.1465 0.067
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0117 0.1465 0.5
Mycobacterium leprae probable zinc metalloprotease 0.0097 0.1032 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.058 0.0097
Loa Loa (eye worm) hypothetical protein 0.0097 0.1032 0.0572
Brugia malayi Peptidase family M1 containing protein 0.0398 0.7497 0.7209
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0117 0.1465 1
Brugia malayi hypothetical protein 0.0117 0.1465 0.0483
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0097 0.1032 0.5
Echinococcus multilocularis aminopeptidase N 0.0398 0.7497 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.058 0.0097
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0076 0.058 0.3962
Echinococcus multilocularis endothelin converting enzyme 1 0.0097 0.1032 0.0653
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0117 0.1465 0.1279
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0117 0.1465 0.5
Brugia malayi Peptidase family M1 containing protein 0.0117 0.1465 0.0483
Loa Loa (eye worm) hypothetical protein 0.0073 0.0525 0.0038
Entamoeba histolytica aminopeptidase, putative 0.0117 0.1465 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0117 0.1465 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0097 0.1032 0.7045
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0117 0.1465 0.1279
Loa Loa (eye worm) hypothetical protein 0.0097 0.1032 0.0572
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0117 0.1465 0.1279
Loa Loa (eye worm) hypothetical protein 0.0073 0.0525 0.0038
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0117 0.1465 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0117 0.1465 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0117 0.1465 0.067
Loa Loa (eye worm) hypothetical protein 0.0073 0.0525 0.0038
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0117 0.1465 0.067
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0117 0.1465 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0322 0.5866 0.5653
Mycobacterium ulcerans aminopeptidase N PepN 0.0117 0.1465 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0525 0.0038
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0117 0.1465 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0525 0.0038
Loa Loa (eye worm) aminopeptidase N 0.0117 0.1465 0.1027
Trypanosoma cruzi aminopeptidase, putative 0.0117 0.1465 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 185 nM Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay ChEMBL. 24800940
Ki (binding) = 274 nM Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay ChEMBL. 24800940
Ki (binding) = 1462 nM Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay ChEMBL. 24800940
Ki (binding) = 1522 nM Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay ChEMBL. 24800940
Ki (binding) = 2507 nM Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay ChEMBL. 24800940

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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