Detailed information for compound 216952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.737 | Formula: C12H9ClN3OS-
  • H donors: 1 H acceptors: 1 LogP: 2.5 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC2=Nc3c(CN2C1)c1c(s3)cccc1.[Cl-]
  • InChi: 1S/C12H9N3OS.ClH/c16-10-6-15-5-8-7-3-1-2-4-9(7)17-11(8)14-12(15)13-10;/h1-4H,5-6H2,(H,13,14,16);1H/p-1
  • InChiKey: FNDYVUONRGUWSJ-UHFFFAOYSA-M  


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
Schistosoma mansoni hypothetical protein 0.0189 0.3992 1
Brugia malayi steroid hormone receptor 0.002 0.0111 0.0202
Brugia malayi nuclear receptor NHR-88 0.002 0.0111 0.0202
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0111 0.0202
Echinococcus granulosus FTZ F1 alpha 0.002 0.0111 0.0278
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0111 0.0278
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0111 0.0202
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0111 0.0202
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0111 0.0278
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0111 0.0202
Echinococcus multilocularis lamin dm0 0.0056 0.0933 0.2337
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0111 0.0202
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0111 0.0278
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0111 0.0202
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0111 0.0278
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0111 0.0278
Brugia malayi cytoplasmic intermediate filament protein 0.003 0.0335 0.0609
Echinococcus multilocularis ubiquitin specific protease 41 0.0081 0.1512 0.3786
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0111 0.0202
Onchocerca volvulus 0.0056 0.0933 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0111 0.0202
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0111 0.0278
Echinococcus multilocularis tar DNA binding protein 0.007 0.1246 0.312
Schistosoma mansoni coup transcription factor 0.002 0.0111 0.0278
Schistosoma mansoni lamin 0.0056 0.0933 0.2337
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0172 0.3596 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.1246 0.312
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0674 0.1689
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.0933 0.1697
Echinococcus granulosus ubiquitin specific protease 41 0.0081 0.1512 0.3786
Trypanosoma brucei Peptide deformylase 2 0.0172 0.3596 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.0335 0.0609
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0111 0.0202
Trypanosoma brucei Polypeptide deformylase 1 0.0172 0.3596 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0111 0.0278
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0111 0.0202
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0081 0.1512 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0111 0.0202
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0111 0.0202
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0674 0.1689
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0202
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0202
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0081 0.1512 0.5
Echinococcus multilocularis musashi 0.0056 0.0933 0.2337
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0111 0.0278
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0768 0.1397
Schistosoma mansoni lamin 0.0056 0.0933 0.2337
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0111 0.0278
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.0933 0.1697
Loa Loa (eye worm) hypothetical protein 0.0081 0.1512 0.2749
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0172 0.3596 1
Schistosoma mansoni thyroid hormone receptor 0.002 0.0111 0.0278
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0111 0.0202
Schistosoma mansoni intermediate filament proteins 0.0056 0.0933 0.2337
Echinococcus granulosus tar DNA binding protein 0.007 0.1246 0.312
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.1246 0.2265
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0111 0.0278
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0111 0.0278
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0413 0.075
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.1512 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0172 0.3596 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.1246 0.312
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0111 0.0278
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0674 0.1226
Schistosoma mansoni tar DNA-binding protein 0.007 0.1246 0.312
Loa Loa (eye worm) hypothetical protein 0.0055 0.091 0.1654
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0111 0.0278
Schistosoma mansoni thyroid hormone receptor 0.002 0.0111 0.0278
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0202
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0111 0.0278
Plasmodium vivax peptide deformylase, putative 0.045 1 0.5
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0111 0.0202
Echinococcus granulosus lamin 0.0056 0.0933 0.2337
Trypanosoma cruzi Peptide deformylase 2, putative 0.0172 0.3596 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0111 0.0278
Loa Loa (eye worm) hypothetical protein 0.0026 0.0243 0.0442
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0674 0.1226
Brugia malayi follicle stimulating hormone receptor 0.0255 0.5499 1
Brugia malayi ecdysteroid receptor 0.002 0.0111 0.0202
Echinococcus granulosus intermediate filament protein 0.0056 0.0933 0.2337
Brugia malayi intermediate filament protein 0.0056 0.0933 0.1697
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0111 0.0202
Echinococcus granulosus geminin 0.0189 0.3992 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0111 0.0202
Loa Loa (eye worm) hypothetical protein 0.0033 0.0413 0.075
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0111 0.0278
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0111 0.0202
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0111 0.0278
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0081 0.1512 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0111 0.0202
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0081 0.1512 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0255 0.5499 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0172 0.3596 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0111 0.0278
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0768 0.1397
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0674 0.1689
Plasmodium falciparum peptide deformylase 0.045 1 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0413 0.1034
Loa Loa (eye worm) hypothetical protein 0.0056 0.0933 0.1697
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0111 0.0202
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0111 0.0278
Loa Loa (eye worm) RNA binding protein 0.007 0.1246 0.2265
Onchocerca volvulus 0.0056 0.0933 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0081 0.1512 0.3786
Brugia malayi RNA binding protein 0.007 0.1246 0.2265
Toxoplasma gondii hypothetical protein 0.045 1 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0111 0.0202
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0202
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0111 0.0278
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0674 0.1689
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0081 0.1512 0.3786
Loa Loa (eye worm) TAR-binding protein 0.007 0.1246 0.2265
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0027 0.0266 0.0667
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0081 0.1512 0.3786
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0111 0.0278
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0111 0.0202
Loa Loa (eye worm) hypothetical protein 0.0027 0.0266 0.0484
Loa Loa (eye worm) hypothetical protein 0.0049 0.0768 0.1397
Treponema pallidum polypeptide deformylase (def) 0.045 1 0.5
Brugia malayi RNA recognition motif domain containing protein 0.007 0.1246 0.2265
Schistosoma mansoni tar DNA-binding protein 0.007 0.1246 0.312
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0111 0.0278
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0674 0.1689
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0674 0.1689
Schistosoma mansoni nuclear hormone receptor 0.002 0.0111 0.0278
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0202
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0111 0.0202
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0111 0.0278
Echinococcus multilocularis geminin 0.0189 0.3992 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0111 0.0278
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0111 0.0202
Loa Loa (eye worm) hypothetical protein 0.0026 0.0243 0.0442
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0768 0.1397
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0202
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0111 0.0278
Mycobacterium ulcerans peptide deformylase 0.045 1 0.5
Loa Loa (eye worm) intermediate filament protein 0.0056 0.0933 0.1697
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.045 1 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0111 0.0278
Echinococcus granulosus lamin dm0 0.0056 0.0933 0.2337
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0111 0.0202
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.045 1 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0202
Brugia malayi TAR-binding protein 0.007 0.1246 0.2265
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0081 0.1512 0.3786
Schistosoma mansoni tar DNA-binding protein 0.007 0.1246 0.312
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0202
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0081 0.1512 0.3786
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.045 1 0.5
Brugia malayi nuclear hormone receptor 0.002 0.0111 0.0202
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0027 0.0266 0.0667
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0081 0.1512 0.2749
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0081 0.1512 0.3786
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0674 0.1689
Echinococcus multilocularis lamin 0.0056 0.0933 0.2337
Schistosoma mansoni hypothetical protein 0.0189 0.3992 1

Activities

Activity type Activity value Assay description Source Reference
Delta A/min (functional) = 92000 Ex vivo inhibition of collagen-induced blood platelet aggregation in rat was measured 2 hr after oral administration of 50 mg/kg ChEMBL. 7265124
Delta A/min (functional) = 112000 Ex vivo inhibition of ADP-induced blood platelet aggregation in rat was measured 2 hr after oral administration of 50 mg/kg ChEMBL. 7265124
Delta A/min (functional) = 145000 Ex vivo inhibition of ADP-induced blood platelet aggregation in rat was measured 2 hr after administration of vehical alone ChEMBL. 7265124
Delta A/min (functional) = 183000 Ex vivo inhibition of collagen-induced blood platelet aggregation in rat was measured 2 hr after administration of vehical alone ChEMBL. 7265124
EC50 (functional) = 0.15 uM In vitro inhibition of collagen-induced blood platelet aggregation ChEMBL. 7265124
EC50 (functional) = 5.3 uM In vitro inhibition of ADP-induced blood platelet aggregation ChEMBL. 7265124

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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