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

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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