Detailed information for compound 70217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 222.31 | Formula: C10H14N4S
  • H donors: 0 H acceptors: 3 LogP: 2.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1nnc(n2c1cnc2C)SC
  • InChi: 1S/C10H14N4S/c1-4-5-8-9-6-11-7(2)14(9)10(15-3)13-12-8/h6H,4-5H2,1-3H3
  • InChiKey: IBQKWOVFZJNHBJ-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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0325 0.031
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0126 0.0767 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0126 0.0767 1
Echinococcus granulosus peptidase Clp S14 family 0.006 0.0234 0.0905
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0092 0.0493 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0325 0.0378
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0034 0.0015 0.0301
Trichomonas vaginalis conserved hypothetical protein 0.1257 1 0.5
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0034 0.0015 0.0301
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0325 0.031
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0092 0.0493 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0092 0.0493 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0521 0.3992 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.006 0.0234 0.0905
Leishmania major carbonic anhydrase family protein, putative 0.0521 0.3992 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0072 0.0329 0.039
Leishmania major carbonic anhydrase-like protein 0.0126 0.0767 0.1205
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1003 0.7926 1
Onchocerca volvulus 0.0211 0.146 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0092 0.0493 0.5
Plasmodium vivax sulfate transporter, putative 0.0034 0.0015 0.0301
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0092 0.0493 0.1234
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0092 0.0493 0.5323
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0092 0.0493 1
Echinococcus multilocularis carbonic anhydrase II 0.0126 0.0767 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0092 0.0493 0.0818
Brugia malayi Probable ClpP-like protease 0.0092 0.0493 0.5323
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.006 0.0234 0.0585
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0267 0.1918 0.219
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0126 0.0767 1
Onchocerca volvulus Putative sulfate transporter 0.0211 0.146 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0325 0.0118
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0092 0.0493 1
Entamoeba histolytica carbonic anhydrase, putative 0.0521 0.3992 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.0493 0.5323
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0325 0.2456
Mycobacterium ulcerans carbonic anhydrase 0.0521 0.3992 0.3983
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0126 0.0767 0.1537
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0126 0.0767 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0072 0.0329 0.254
Mycobacterium leprae Probable transmembrane transport protein 0.0243 0.1726 0.4324
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0325 0.2456
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0243 0.1726 0.194
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0126 0.0767 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0092 0.0493 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0325 0.0378
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0072 0.0329 0.0315
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.0746 0.964
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0497 0.38 0.4636
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0092 0.0493 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0072 0.0329 0.254
Schistosoma mansoni carbonic anhydrase 0.0521 0.3992 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.0255 0.1273
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0092 0.0493 0.0478
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0126 0.0767 0.1537
Trichomonas vaginalis conserved hypothetical protein 0.1257 1 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0072 0.0329 0.0125
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0072 0.0329 0.0013
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0072 0.0329 0.254
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0325 0.031
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0325 0.659
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0092 0.0493 0.0478
Echinococcus granulosus carbonic anhydrase II 0.0126 0.0767 1
Brugia malayi MH2 domain containing protein 0.0123 0.0746 0.964
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.0746 0.964
Trypanosoma brucei carbonic anhydrase-like protein 0.0126 0.0767 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0092 0.0493 0.5323
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0072 0.0329 0.0315
Loa Loa (eye worm) carbonic anhydrase 3 0.0126 0.0767 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 uM Inhibitory activity against histamine release from antigen-challenged, sensitized human basophils; ND=No data ChEMBL. 2415706

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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