Detailed information for compound 280168

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.628 | Formula: C23H30N2S2
  • H donors: 0 H acceptors: 1 LogP: 6.6 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(SC(c1ccc2c(c1)cccc2)(Cn1cncc1)SC(CC)C)C
  • InChi: 1S/C23H30N2S2/c1-5-18(3)26-23(27-19(4)6-2,16-25-14-13-24-17-25)22-12-11-20-9-7-8-10-21(20)15-22/h7-15,17-19H,5-6,16H2,1-4H3
  • InChiKey: ZOTJMZZHSYXLMW-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
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0154 0.0418 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0163 0.0454 0.5
Echinococcus multilocularis thymidylate synthase 0.0116 0.0257 0.0171
Mycobacterium ulcerans thymidylate synthase 0.0116 0.0257 0.5
Brugia malayi hypothetical protein 0.0075 0.0088 0.0088
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0154 0.0418 0.0333
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0116 0.0257 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0163 0.0454 0.1198
Onchocerca volvulus 0.0116 0.0257 0.5
Echinococcus granulosus presenilin 0.0154 0.0418 0.0333
Brugia malayi gamma-secretase subunit pen-2 0.0145 0.0379 0.0379
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0145 0.0379 0.0379
Trypanosoma cruzi Aph-1 protein, putative 0.0953 0.3759 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0116 0.0257 0.0171
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0154 0.0418 1
Loa Loa (eye worm) thymidylate synthase 0.0116 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0075 0.0088 0.0088
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0154 0.0418 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0163 0.0454 0.0108
Entamoeba histolytica presenilin 1 peptidase, putative 0.0154 0.0418 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0163 0.0454 0.5
Echinococcus multilocularis gamma secretase subunit aph 1 0.2447 1 1
Trypanosoma cruzi Aph-1 protein, putative 0.0953 0.3759 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0163 0.0454 1
Echinococcus granulosus gamma secretase subunit aph 1 0.2447 1 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0154 0.0418 0.1102
Brugia malayi Presenilin family protein 0.0154 0.0418 0.0418
Brugia malayi hypothetical protein 0.0055 0.0004 0.0004
Echinococcus granulosus presenilin enhancer 2 0.0145 0.0379 0.0293
Trichomonas vaginalis Nicastrin precursor, putative 0.0075 0.0088 0.203
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.2447 1 1
Echinococcus granulosus thymidylate synthase 0.0116 0.0257 0.0171
Echinococcus multilocularis presenilin enhancer 2 0.0145 0.0379 0.0293
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0116 0.0257 1
Brugia malayi hypothetical protein 0.0075 0.0088 0.0088
Schistosoma mansoni gamma-secretase subunit aph-1 0.2447 1 1
Trichomonas vaginalis Nicastrin precursor, putative 0.0075 0.0088 0.203
Echinococcus multilocularis presenilin 0.0154 0.0418 0.0333
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0154 0.0418 0.1102
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0163 0.0454 1
Trypanosoma brucei Aph-1 protein, putative 0.0953 0.3759 1
Brugia malayi thymidylate synthase 0.0116 0.0257 0.0257

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 100 mg kg-1 Anticonvulsant activity in mouse maximal electroshock assay following i.p. administration. ChEMBL. 7205879
LD50 (ADMET) > 100 mg kg-1 Lethal dose was measured in mice after ip administration. ChEMBL. 7205879
ND50 (functional) > 100 mg kg-1 Dose causing a neurological deficit in 50% of mice after ip administration. ChEMBL. 7205879

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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