Detailed information for compound 1008802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 247.316 | Formula: C12H13N3OS
  • H donors: 1 H acceptors: 1 LogP: 2.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCCOc1nc2ccsc2n2c1ccc2
  • InChi: 1S/C12H13N3OS/c1-13-5-7-16-11-10-3-2-6-15(10)12-9(14-11)4-8-17-12/h2-4,6,8,13H,5,7H2,1H3
  • InChiKey: IVEVEPJTEWCYEP-UHFFFAOYSA-N  


Substructure search Similarity search

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 RNA polymerase II ctd phosphatase, putative 0.001 0.008 1
Entamoeba histolytica hypothetical protein 0.0036 0.0407 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0712 0.1418
Entamoeba histolytica hypothetical protein 0.0036 0.0407 1
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.008 0.5
Giardia lamblia Replication factor C, subunit 1 0.001 0.008 0.5
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.008 0.5
Schistosoma mansoni hypothetical protein 0.0401 0.5023 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.05 0.6272 1
Toxoplasma gondii ATPase, AAA family protein 0.001 0.008 0.0000015944
Loa Loa (eye worm) hypothetical protein 0.0181 0.2239 0.35
Echinococcus multilocularis nibrin 0.001 0.008 0.0034
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0046 0.0092
Trichomonas vaginalis conserved hypothetical protein 0.001 0.008 1
Schistosoma mansoni cpg binding protein 0.0028 0.0314 0.0624
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0039 0.4746
Echinococcus multilocularis dnaJ subfamily B 0.0401 0.5023 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0039 0.4746
Trichomonas vaginalis conserved hypothetical protein 0.001 0.008 1
Brugia malayi DKFZp564C0469 protein 0.001 0.008 0.0391
Echinococcus granulosus nibrin 0.001 0.008 0.0067
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.008 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.008 0.0019
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0039 0.4746
Chlamydia trachomatis DNA ligase 0.001 0.008 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0039 0.4746
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.001 0.008 0.5
Echinococcus granulosus dnaJ subfamily B 0.0401 0.5023 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0039 0.4746
Entamoeba histolytica hypothetical protein 0.0036 0.0407 1
Trichomonas vaginalis helicase, putative 0.0006 0.0039 0.4746
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.008 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0632 0.2556
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0039 0.4746
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.008 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.008 0.0019
Schistosoma mansoni cpg binding protein 0.003 0.0334 0.0665
Entamoeba histolytica hypothetical protein 0.001 0.008 0.1967
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0039 0.4746
Trichomonas vaginalis conserved hypothetical protein 0.001 0.008 1
Echinococcus granulosus replication factor c subunit 1 0.001 0.008 0.0067
Plasmodium vivax replication factor C subunit 1, putative 0.001 0.008 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0039 0.4746
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.008 1
Schistosoma mansoni topbp1 0.001 0.008 0.0159
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0039 0.4746
Toxoplasma gondii hypothetical protein 0.0181 0.2239 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.0314 0.7268
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0407 0.0362
Schistosoma mansoni DNA ligase IV 0.001 0.008 0.0159
Loa Loa (eye worm) hypothetical protein 0.001 0.008 0.0019
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0009 0.0018
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.008 0.0391
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.008 0.5
Brugia malayi hypothetical protein 0.001 0.008 0.0391
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.008 0.0159
Schistosoma mansoni hypothetical protein 0.0036 0.0407 0.0809
Loa Loa (eye worm) hypothetical protein 0.0181 0.2239 0.35
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0039 0.4746
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0039 0.4746
Loa Loa (eye worm) hypothetical protein 0.001 0.008 0.0019
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0314 0.0396
Echinococcus granulosus cpg binding protein 0.003 0.0334 0.0578
Echinococcus multilocularis cpg binding protein 0.003 0.0334 0.0289
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0.008 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0039 0.4746
Schistosoma mansoni topbp1 0.001 0.008 0.0159
Loa Loa (eye worm) hypothetical protein 0.001 0.008 0.0019
Loa Loa (eye worm) hypothetical protein 0.05 0.6272 1
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.008 0.0391
Brugia malayi hypothetical protein 0.001 0.008 0.0391
Brugia malayi hypothetical protein 0.0036 0.0407 1
Trichomonas vaginalis conserved hypothetical protein 0.001 0.008 1
Entamoeba histolytica hypothetical protein 0.0036 0.0407 1
Schistosoma mansoni cpg binding protein 0.003 0.0334 0.0665
Echinococcus multilocularis replication factor c subunit 1 0.001 0.008 0.0034
Treponema pallidum DNA ligase (lig) 0.001 0.008 0.5
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0.008 0.5
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.008 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0068 0.0044
Loa Loa (eye worm) hypothetical protein 0.001 0.008 0.0019
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0068 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0039 0.4746
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.008 1
Brugia malayi topoisomerase 0.001 0.008 0.0391
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.008 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0039 0.4746
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0407 0.0809
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0039 0.4746
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0039 0.4746
Onchocerca volvulus 0.0028 0.0314 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0407 0.0724
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0039 0.4746
Trichomonas vaginalis conserved hypothetical protein 0.001 0.008 1
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.008 0.1967

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 7 % Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane at 1 uM ChEMBL. 19261477
Inhibition (binding) = 9 % Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane at 10 nM ChEMBL. 19261477

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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