Detailed information for compound 1780770

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.512 | Formula: C23H22N4OS
  • H donors: 1 H acceptors: 3 LogP: 6.76 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccccc1Oc1ncccc1Nc1snc(n1)c1ccccc1)(C)C
  • InChi: 1S/C23H22N4OS/c1-23(2,3)17-12-7-8-14-19(17)28-21-18(13-9-15-24-21)25-22-26-20(27-29-22)16-10-5-4-6-11-16/h4-15H,1-3H3,(H,25,26,27)
  • InChiKey: VNFIOHAYQKIHMW-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, 1 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor purinergic receptor P2Y, G-protein coupled, 1 373 aa 393 aa 17.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0182 0.0414 0.0414
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1349 0.4169 0.4169
Echinococcus multilocularis mitogen activated protein kinase 3 0.0103 0.016 0.016
Plasmodium falciparum protein serine/threonine kinase-1 0.0182 0.0414 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.0009 0.0009
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0182 0.0414 0.0414
Mycobacterium leprae Possible phosphoglycerate mutase 0.0053 0 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0182 0.0414 0.0414
Schistosoma mansoni serine/threonine protein kinase 0.0182 0.0414 0.0414
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.3161 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3161 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1865 0.5831 1
Trypanosoma brucei protein kinase, putative 0.0103 0.016 0.016
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0182 0.0414 0.0414
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.3107 0.9828 0.9828
Brugia malayi Cytochrome P450 family protein 0.0096 0.0137 0.104
Mycobacterium tuberculosis Conserved protein 0.0053 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0056 0.0009 0.0069
Echinococcus granulosus mitogen activated protein kinase 0.0103 0.016 0.016
Echinococcus granulosus dual specificity protein kinase clk2 0.0182 0.0414 0.0414
Loa Loa (eye worm) CYP4Cod1 0.0056 0.0009 0.0009
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3107 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1349 0.4169 0.4169
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0053 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0103 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.3161 1 1
Brugia malayi MAP kinase sur-1 0.0103 0.016 0.1216
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0053 0 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0103 0.016 0.016
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0053 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0103 0.016 0.016
Loa Loa (eye worm) cytochrome P450 family protein 0.0096 0.0137 0.0137
Trichomonas vaginalis CMGC family protein kinase 0.0103 0.016 0.3868
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0182 0.0414 0.0414
Schistosoma mansoni serine/threonine protein kinase 0.0182 0.0414 0.0414
Echinococcus granulosus tumor protein p63 0.0341 0.0926 0.0926
Trichomonas vaginalis CMGC family protein kinase 0.0103 0.016 0.3868
Giardia lamblia Kinase, CMGC CLK 0.0182 0.0414 0.0447
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0053 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.016 0.016
Giardia lamblia Hypothetical protein 0.1865 0.5831 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0103 0.016 0.016
Leishmania major protein kinase, putative 0.0182 0.0414 0.0414
Mycobacterium leprae conserved hypothetical protein 0.0053 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1865 0.5831 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0053 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3161 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0103 0.016 0.016
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3161 1 1
Onchocerca volvulus 0.3161 1 1
Brugia malayi follicle stimulating hormone receptor 0.0462 0.1316 1
Brugia malayi Cytochrome P450 family protein 0.0056 0.0009 0.0069
Loa Loa (eye worm) hypoxia-induced factor 1 0.0152 0.0317 0.0317
Loa Loa (eye worm) hypothetical protein 0.0165 0.0359 0.0359
Trypanosoma brucei cytochrome P450, putative 0.0056 0.0009 0.0009
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3161 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0103 0.016 0.3868
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0103 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.1812 0.566 0.566
Echinococcus multilocularis dual specificity protein kinase clk2 0.0182 0.0414 0.0414
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0103 0.016 0.016
Trichomonas vaginalis CMGC family protein kinase 0.0103 0.016 0.3868
Echinococcus multilocularis 0.018 0.0406 0.0406
Echinococcus granulosus hypothetical protein 0.018 0.0406 0.0406
Schistosoma mansoni 6-phosphofructokinase 0.3161 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.0406 0.0406
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0182 0.0414 0.0414
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0056 0.0009 0.0016
Giardia lamblia Hypothetical protein 0.1865 0.5831 1
Plasmodium vivax serine/threonine kinase-1, putative 0.0182 0.0414 1
Mycobacterium leprae conserved hypothetical protein 0.0053 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0103 0.016 0.016
Brugia malayi Protein kinase domain containing protein 0.0182 0.0414 0.3144
Leishmania major protein kinase, putative 0.0182 0.0414 0.0414
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.0009 0.0009
Trypanosoma cruzi cytochrome P450, putative 0.0056 0.0009 0.0009
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0053 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1865 0.5831 1
Trichomonas vaginalis CMGC family protein kinase 0.0182 0.0414 1
Mycobacterium leprae conserved hypothetical protein 0.0053 0 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0053 0 0.5
Echinococcus multilocularis tumor protein p63 0.0341 0.0926 0.0926
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1349 0.4169 0.4169
Mycobacterium tuberculosis Conserved protein 0.0053 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0053 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0103 0.016 0.016
Echinococcus granulosus mitogen activated protein kinase 3 0.0103 0.016 0.016
Treponema pallidum phosphoglyceromutase 0.0053 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3107 0.9828 0.9828
Brugia malayi hypoxia-induced factor 1 0.0152 0.0317 0.2412
Loa Loa (eye worm) hypothetical protein 0.3107 0.9828 0.9828
Leishmania major cytochrome p450-like protein 0.0056 0.0009 0.0009
Mycobacterium leprae probable isochorismate synthase EntC 0.0053 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0053 0 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0462 0.1316 0.1316
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0053 0 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0182 0.0414 0.0414
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3107 0.9828 0.9828
Brugia malayi hypothetical protein 0.0165 0.0359 0.2724
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0182 0.0414 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1349 0.4169 0.4169
Trypanosoma cruzi cytochrome P450, putative 0.0056 0.0009 0.0009
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0053 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0103 0.016 0.3868
Mycobacterium tuberculosis Conserved hypothetical protein 0.0053 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 25 nM Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis ChEMBL. 23668989

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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