Detailed information for compound 1780950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.885 | Formula: C18H19ClN4O5S
  • H donors: 2 H acceptors: 5 LogP: 2.82 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cnc(c(c1)Cl)N1CC(C1)NC(=O)NS(=O)(=O)c1ccccc1
  • InChi: 1S/C18H19ClN4O5S/c1-2-28-17(24)12-8-15(19)16(20-9-12)23-10-13(11-23)21-18(25)22-29(26,27)14-6-4-3-5-7-14/h3-9,13H,2,10-11H2,1H3,(H2,21,22,25)
  • InChiKey: UBLUZXPVNMESOL-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis ankyrin repeat domain-containing protein, putative 0.0003 0.000000096949 0.00000074174
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0033 0.1307 1
Trichomonas vaginalis ion channel nompc, putative 0.0003 0.000000096949 0.00000074174
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1307 1
Brugia malayi coiled-coil like protein 1 0.002 0.0757 0.0768
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0033 0.1307 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0013 0.0097
Trichomonas vaginalis unc-44 ankyrins, putative 0.0003 0.0013 0.0097
Echinococcus granulosus sterile alpha and tir motif containing protein 0.002 0.0757 0.0758
Echinococcus granulosus poly ADP ribose polymerase 1 0.0033 0.1307 0.1309
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.000000096949 0.00000074174
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1307 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.000000096949 0.00000074174
Trichomonas vaginalis inversin, putative 0.0003 0.000000096949 0.00000074174
Trichomonas vaginalis unc-44 ankyrins, putative 0.0003 0.0013 0.0097
Echinococcus multilocularis Ankyrin 0.0003 0.0014 0.0014
Trichomonas vaginalis ankyrin, putative 0.0003 0.0014 0.0109
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0033 0.1307 0.1309
Trichomonas vaginalis ankyrin, putative 0.0003 0.0013 0.0097
Trichomonas vaginalis ankyrin repeat-rich membrane-spanning protein, putative 0.0003 0.000000096949 0.00000074174
Schistosoma mansoni lar interacting protein (lip)-related protein 0.002 0.0757 0.0745
Plasmodium vivax tyrosine kinase-like protein, putative 0.002 0.0757 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.000000096949 0.00000074174
Plasmodium falciparum tyrosine kinase-like protein 0.002 0.0757 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0757 0.0832
Entamoeba histolytica hypothetical protein 0.0033 0.1307 0.5
Trichomonas vaginalis E3 ubiquitin protein ligase, putative 0.0003 0.000000096949 0.00000074174
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0757 0.5791
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0003 0.0013 0.0097
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0033 0.1307 0.1296
Schistosoma mansoni hypothetical protein 0.002 0.0757 0.0745
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0033 0.1307 0.1296
Loa Loa (eye worm) hypothetical protein 0.002 0.0757 0.0832
Echinococcus granulosus liprin alpha 2 0.002 0.0757 0.0758
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0013 0.0097
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0033 0.1307 0.5
Echinococcus granulosus E3 ubiquitin protein ligase mib1 0.0003 0.0013 0.0013
Entamoeba histolytica hypothetical protein 0.0033 0.1307 0.5
Brugia malayi WGR domain containing protein 0.0033 0.1307 0.1325
Echinococcus multilocularis liprin beta 1 0.002 0.0757 0.0758
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0003 0.000000096949 0.00000074174
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0757 0.5791
Schistosoma mansoni hypothetical protein 0.002 0.0757 0.0745
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.002 0.0757 0.0768
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.002 0.0757 0.5791
Trichomonas vaginalis ankyrin repeat and FYVE domain containing protein, putative 0.0003 0.0013 0.0097
Echinococcus multilocularis tankyrase 0.023 0.9986 1
Schistosoma mansoni sarm1 0.002 0.0757 0.0745
Loa Loa (eye worm) hypothetical protein 0.0003 0.0014 0.0016
Loa Loa (eye worm) hypothetical protein 0.0174 0.7519 0.826
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0013 0.0097
Trichomonas vaginalis ankyrin, putative 0.0003 0.000000096949 0.00000074174
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.002 0.0757 0.0832
Schistosoma mansoni lip-related protein (liprin) alpha 0.002 0.0757 0.0745
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0757 0.5791
Echinococcus granulosus SAM domain containing protein 0.002 0.0757 0.0758
Entamoeba histolytica hypothetical protein 0.0033 0.1307 0.5
Echinococcus granulosus Sterile alpha motif SAM 0.002 0.0757 0.0758
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0757 0.5791
Trichomonas vaginalis serine/threonine-protein kinase ripk4, putative 0.0003 0.000000096949 0.00000074174
Echinococcus granulosus poly adp ribose polymerase 2 0.0033 0.1307 0.1309
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0033 0.1307 0.1309
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0014 0.0109
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0003 0.0014 0.0109
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1307 1
Echinococcus multilocularis liprin alpha 2 0.002 0.0757 0.0758
Echinococcus multilocularis stromal interaction molecule 1 0.002 0.0757 0.0758
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0003 0.0013 0.0097
Plasmodium falciparum protein kinase, putative 0.002 0.0757 0.5
Brugia malayi hypothetical protein 0.002 0.0757 0.0768
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.0003 0.0013 0.0097
Echinococcus multilocularis E3 ubiquitin protein ligase mib1 0.0003 0.0013 0.0013
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1307 1
Echinococcus multilocularis SAM domain containing protein 0.002 0.0757 0.0758
Trichomonas vaginalis tankyrase, putative 0.0003 0.000000096949 0.00000074174
Onchocerca volvulus 0.002 0.0757 0.00000011832
Entamoeba histolytica zinc finger protein, putative 0.0033 0.1307 0.5
Brugia malayi Neurabin protein 1 0.002 0.0757 0.0768
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0013 0.0097
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.000000096949 0.00000074174
Entamoeba histolytica hypothetical protein 0.0033 0.1307 0.5
Brugia malayi Patatin-like phospholipase family protein 0.0003 0.0013 0.0013
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0013 0.0097
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0033 0.1307 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1307 1
Echinococcus granulosus stromal interaction molecule 1 0.002 0.0757 0.0758
Loa Loa (eye worm) hypothetical protein 0.002 0.0757 0.0832
Trichomonas vaginalis ion channel nompc, putative 0.0003 0.0013 0.0097
Trichomonas vaginalis protein phosphatase 1 regulatory subunit 12C, putative 0.0003 0.0013 0.0097
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.000000096949 0.00000074174
Onchocerca volvulus Tankyrase homolog 0.0206 0.8951 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0757 0.0832
Brugia malayi WGR domain containing protein 0.0033 0.1307 0.1325
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0013 0.0097
Loa Loa (eye worm) hypothetical protein 0.002 0.0757 0.0832
Leishmania major huntingtin interacting protein (HIP), putative 0.0003 0.0013 0.5
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0033 0.1307 0.1436
Echinococcus granulosus Ankyrin 0.0003 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0033 0.1307 0.1436
Brugia malayi Tnks protein 0.0227 0.9861 1
Giardia lamblia Kinase, NEK 0.0003 0.0013 0.5
Trypanosoma brucei poly(adp-ribose) polymerase 0.0033 0.1307 1
Schistosoma mansoni hypothetical protein 0.002 0.0757 0.0745
Brugia malayi hypothetical protein 0.002 0.0757 0.0768
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0013 0.0097
Brugia malayi Liprin-alpha 2 0.002 0.0757 0.0768
Echinococcus granulosus liprin beta 1 0.002 0.0757 0.0758
Loa Loa (eye worm) tnks protein 0.021 0.9103 1
Echinococcus granulosus tankyrase 0.023 0.9986 1
Schistosoma mansoni hypothetical protein 0.002 0.0757 0.0745
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1307 1
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0033 0.1307 0.1309
Giardia lamblia Kinase, NEK 0.0003 0.0013 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1307 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1307 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1307 1
Trichomonas vaginalis multiple ankyrin repeats single kh domain protein, putative 0.0003 0.0013 0.0097
Trichomonas vaginalis ion channel nompc, putative 0.0003 0.000000096949 0.00000074174
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.002 0.0757 0.0758
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0003 0.0013 0.0097

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 (functional) = 0.38 uM Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis ChEMBL. 23747805
IC50 (binding) = 0.43 uM Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis ChEMBL. 23747805
Papp (ADMET) = 3.9 ucm/s Apparent Permeability across apical to basolateral side in human Caco2 cells at 1 to 10 uM measured at 30 to 90 mins by LC/MS 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.

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