Detailed information for compound 951341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 647.2 | Formula: C37H43ClN2O6
  • H donors: 2 H acceptors: 2 LogP: 7.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC.Cl
  • InChi: 1S/C37H42N2O6.ClH/c1-38-14-12-25-19-35(43-4)32(40)21-28(25)30(38)16-23-6-9-27(10-7-23)45-37-18-24(8-11-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)13-15-39(31)2;/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3;1H/t30-,31+;/m0./s1
  • InChiKey: NSNGMSCZFBHCEX-LBYXUWKHSA-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 D1 receptor 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
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
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
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.9 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.0 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
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 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 366 aa 35.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 25.5 %
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 ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 407 aa 33.7 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D1 receptor   446 aa 394 aa 29.9 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0291 0 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0291 0 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.08 0.7295 0.8549
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0291 0 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0291 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0291 0 0.5
Onchocerca volvulus 0.0989 1 1
Entamoeba histolytica aminopeptidase, putative 0.0291 0 0.5
Echinococcus granulosus aminopeptidase N 0.0989 1 1
Loa Loa (eye worm) hypothetical protein 0.0698 0.5828 0.683
Loa Loa (eye worm) hypothetical protein 0.0886 0.8533 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0291 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0291 0 0.5
Echinococcus multilocularis aminopeptidase N 0.0989 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0291 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0291 0 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0291 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0291 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0291 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0291 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.027 uM Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting ChEMBL. 1431946
IC50 (binding) = 5.6 uM Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting ChEMBL. 1431946

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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