Detailed information for compound 304342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.445 | Formula: C18H22N2OS
  • H donors: 1 H acceptors: 1 LogP: 2.7 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1c2C[C@H]3N(C)CC(=C[C@@H]3c3c2c(n1CO)ccc3)C
  • InChi: 1S/C18H22N2OS/c1-11-7-13-12-5-4-6-15-17(12)14(8-16(13)19(2)9-11)18(22-3)20(15)10-21/h4-7,13,16,21H,8-10H2,1-3H3/t13-,16-/m1/s1
  • InChiKey: NWNUJAHYELZGKB-CZUORRHYSA-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
Bos taurus 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
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.3 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 479 aa 22.8 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 446 aa 31.8 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 489 aa 24.5 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 438 aa 29.9 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.6 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.9 %
Echinococcus granulosus alpha 1A adrenergic receptor Dopamine D2 receptor   444 aa 466 aa 20.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 464 aa 29.3 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.7 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 417 aa 23.3 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 464 aa 27.4 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 455 aa 29.5 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 493 aa 26.8 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 430 aa 30.5 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei squalene monooxygenase, putative 0.2708 0.5 0.5
Trypanosoma cruzi squalene monooxygenase, putative 0.2708 0.5 0.5
Trypanosoma cruzi squalene monooxygenase, putative 0.2708 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = 91 % Percent change in serum prolactin in adult male Dawley rats after intraperitoneal administration. ChEMBL. 8096548
EDmin (functional) = 20 mg kg-1 Conditioned avoidance response in rats after oral administration ChEMBL. 8096548
EDmin (functional) = 80 mg kg-1 Compound was tested for the presence of catalepsy (CAT) in rats after oral administration ChEMBL. 8096548
EDmin (functional) > 100 mg kg-1 Tested for the apomorphine climbing behavior in mice after oral administration ChEMBL. 8096548
EDmin (functional) > 100 mg kg-1 Tested for the apomorphine climbing behavior in mice after oral administration ChEMBL. 8096548
IC50 (binding) = 3.4 uM Competition in vitro with the dopamine receptor D2 anatagonist [3H]-spiperone, for binding sites on calf caudate membranes. ChEMBL. 8096548
IC50 (binding) = 3.4 uM Competition in vitro with the dopamine receptor D2 anatagonist [3H]-spiperone, for binding sites on calf caudate membranes. ChEMBL. 8096548

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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