Detailed information for compound 1779173

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.397 | Formula: C18H19Cl2N3O5S2
  • H donors: 1 H acceptors: 4 LogP: 4.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(c(c1)Cl)N1CCN(CC1)C(=O)NS(=O)(=O)c1ccc(s1)Cl
  • InChi: 1S/C18H19Cl2N3O5S2/c1-2-28-17(24)12-3-4-14(13(19)11-12)22-7-9-23(10-8-22)18(25)21-30(26,27)16-6-5-15(20)29-16/h3-6,11H,2,7-10H2,1H3,(H,21,25)
  • InChiKey: MVHFRUQJRRHIOK-UHFFFAOYSA-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
Homo sapiens purinergic receptor P2Y, G-protein coupled, 12 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus exocyst complex component 2 0.0091 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0483 0.3726 0.8188
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0091 0.0168 0.5
Echinococcus multilocularis exocyst complex component 2 0.0091 0.0168 0.0368
Echinococcus multilocularis hypothetical protein 0.0207 0.1225 0.2692
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0168 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.019 0.1067 0.1286
Entamoeba histolytica protein kinase domain containing protein 0.0123 0.0463 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0168 0.0368
Echinococcus multilocularis transcription factor collier 0.0091 0.0168 0.0368
Loa Loa (eye worm) plexin A 0.0574 0.455 1
Loa Loa (eye worm) sema domain-containing protein 0.0207 0.1225 0.2692
Loa Loa (eye worm) hypothetical protein 0.0207 0.1225 0.2692
Entamoeba histolytica tyrosin kinase, putative 0.0123 0.0463 1
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0168 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.0168 0.0368
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0168 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.0168 0.0368
Schistosoma mansoni plexin 0.0275 0.1844 0.4711
Brugia malayi hypothetical protein 0.0207 0.1225 0.2413
Echinococcus granulosus semaphorin 1A 0.0207 0.1225 0.1225
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0241 0.1529 0.336
Schistosoma mansoni semaphorin 5-related 0.0207 0.1225 0.2972
Echinococcus multilocularis semaphorin 5B 0.0207 0.1225 0.2692
Loa Loa (eye worm) hypothetical protein 0.0091 0.0168 0.0368
Loa Loa (eye worm) hypothetical protein 0.0207 0.1225 0.2692
Brugia malayi Sema domain containing protein 0.0207 0.1225 0.2413
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0091 0.0168 0.5
Onchocerca volvulus 0.0483 0.3726 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.1225 0.2692
Schistosoma mansoni plexin 0.0483 0.3726 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0091 0.0168 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 0.1225 0.2692
Brugia malayi Sema domain containing protein 0.0207 0.1225 0.2413
Brugia malayi hypothetical protein 0.0207 0.1225 0.2413
Schistosoma mansoni hypothetical protein 0.0207 0.1225 0.2972
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0091 0.0168 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 0.1225 0.2692
Echinococcus multilocularis plexin a4 0.0574 0.455 1
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0168 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0241 0.1529 0.3106
Loa Loa (eye worm) hypothetical protein 0.0275 0.1844 0.4052
Echinococcus granulosus transcription factor collier 0.0091 0.0168 0.0168
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0168 0.5
Echinococcus granulosus semaphorin 5B 0.0207 0.1225 0.1225
Loa Loa (eye worm) hypothetical protein 0.0207 0.1225 0.2692
Brugia malayi Plexin repeat family protein 0.0483 0.3726 0.8119
Echinococcus granulosus plexin a4 0.0574 0.455 0.455
Brugia malayi plexin A 0.0574 0.455 1
Schistosoma mansoni hypothetical protein 0.0207 0.1225 0.2972
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0168 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0091 0.0168 0.5
Schistosoma mansoni hypothetical protein 0.0275 0.1844 0.4711
Onchocerca volvulus 0.0207 0.1225 0.1805
Loa Loa (eye worm) sema domain-containing protein 0.0207 0.1225 0.2692
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0168 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation ChEMBL. 23747805
IC50 (binding) = 0.66 uM Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis ChEMBL. 23747805
IC50 (functional) = 1.8 uM Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis ChEMBL. 23747805

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.