Detailed information for compound 1180176

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.429 | Formula: C24H31Cl2N3
  • H donors: 0 H acceptors: 0 LogP: 6.28 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1ccc2c(c1)CC=C(C(=N2)N1CCN(CC1)C)c1ccccc1.Cl.Cl
  • InChi: 1S/C24H29N3.2ClH/c1-3-7-19-10-13-23-21(18-19)11-12-22(20-8-5-4-6-9-20)24(25-23)27-16-14-26(2)15-17-27;;/h4-6,8-10,12-13,18H,3,7,11,14-17H2,1-2H3;2*1H
  • InChiKey: COKYQGLXYGQEGU-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3408 0.6295 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3408 0.6295 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1073 0.1952 0.1952
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3408 0.6295 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.0076 0.0096 0.0096
Brugia malayi thymidylate synthase 0.1073 0.1952 0.1151
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1073 0.1952 0.1151
Onchocerca volvulus 0.1073 0.1952 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3408 0.6295 0.5
Echinococcus granulosus thymidylate synthase 0.1073 0.1952 0.1952
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3408 0.6295 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3408 0.6295 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0076 0.0096 0.0096
Trichomonas vaginalis conserved hypothetical protein 0.0511 0.0905 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0076 0.0096 0.0096
Echinococcus multilocularis thymidylate synthase 0.1073 0.1952 0.1952

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) < 30 % Antiexploratory activity (EXPL) of mice determined by an antimex activity meter, 100 mg/kg of dose was administered perorally; No inhibition ChEMBL. 2891853
Inhibition (functional) < 30 % Antireserpine activity (RES) of mice after peroral administration of 100 mg/kg of compound; No inhibition ChEMBL. 2891853
Inhibition (functional) = 31 % Antitremorine activity(TRM) of mice after peroral administration of 100 mg/kg of compound; Slight inhibition (31-50%) ChEMBL. 2891853

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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