Detailed information for compound 1817188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.629 | Formula: C21H29N7O4S2
  • H donors: 4 H acceptors: 8 LogP: 1.3 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2scnc2C)c2c(n1)n(nn2)[C@@H]1C[C@@H]([C@H]([C@H]1O)O)OCCO
  • InChi: 1S/C21H29N7O4S2/c1-3-6-33-21-24-19(23-12-7-11(12)18-10(2)22-9-34-18)15-20(25-21)28(27-26-15)13-8-14(32-5-4-29)17(31)16(13)30/h9,11-14,16-17,29-31H,3-8H2,1-2H3,(H,23,24,25)/t11-,12-,13-,14+,16+,17-/m1/s1
  • InChiKey: MIKYSHFNQHAARM-IFMAEWBWSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Purinergic receptor P2Y12 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Purinergic receptor P2Y12   343 aa 328 aa 23.5 %
Onchocerca volvulus Purinergic receptor P2Y12   343 aa 323 aa 22.3 %
Schistosoma japonicum Myosin-XVIIIa, putative Purinergic receptor P2Y12   343 aa 325 aa 22.8 %
Echinococcus multilocularis allatostatin A receptor Purinergic receptor P2Y12   343 aa 337 aa 21.4 %
Echinococcus multilocularis neuropeptide receptor Purinergic receptor P2Y12   343 aa 325 aa 23.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Purinergic receptor P2Y12   343 aa 359 aa 20.9 %
Echinococcus granulosus allatostatin A receptor Purinergic receptor P2Y12   343 aa 337 aa 21.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Purinergic receptor P2Y12   343 aa 372 aa 19.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Purinergic receptor P2Y12   343 aa 334 aa 21.6 %
Echinococcus multilocularis rhodopsin orphan GPCR Purinergic receptor P2Y12   343 aa 347 aa 20.2 %
Onchocerca volvulus Purinergic receptor P2Y12   343 aa 281 aa 22.8 %
Echinococcus granulosus neuropeptide receptor Purinergic receptor P2Y12   343 aa 349 aa 22.6 %
Schistosoma mansoni neuropeptide receptor Purinergic receptor P2Y12   343 aa 305 aa 24.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0092 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0092 1 1
Schistosoma mansoni coup transcription factor 0.0092 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0092 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0092 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0092 1 1
Schistosoma mansoni thyroid hormone receptor 0.0092 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0092 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0092 1 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0092 1 1
Onchocerca volvulus 0.0092 1 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0092 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0092 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0092 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0092 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0092 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0092 1 1
Schistosoma mansoni thyroid hormone receptor 0.0092 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0092 1 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0092 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0092 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0092 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0092 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0092 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0092 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0092 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 1 1
Schistosoma mansoni nuclear hormone receptor 0.0092 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0092 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0092 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0092 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0092 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0092 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0092 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 1 1
Brugia malayi nuclear receptor NHR-88 0.0092 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0092 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0092 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0092 1 1
Echinococcus granulosus FTZ F1 alpha 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0092 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0092 1 1
Brugia malayi nuclear hormone receptor 0.0092 1 1
Brugia malayi steroid hormone receptor 0.0092 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0092 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0092 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0092 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0092 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0092 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0092 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.81 uM Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay ChEMBL. 24332627

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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