TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.901 | Formula: C21H25ClN4O3
H donors: 1 H acceptors: 3 LogP: 3.21 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1cnc(c(c1)Cl)N1CCN(CC1)C(=O)NCCc1ccccc1
InChi: 1S/C21H25ClN4O3/c1-2-29-20(27)17-14-18(22)19(24-15-17)25-10-12-26(13-11-25)21(28)23-9-8-16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,23,28)
InChiKey: SOVNFAORIRODGJ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	guanine nucleotide binding protein subunit	0.0006	0.013	0.013
Brugia malayi	guanine nucleotide-binding protein G(o), alpha subunit, putative	0.0006	0.013	0.013
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0131	1	1
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.002	0.1226	1
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0006	0.013	0.013
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0006	0.013	0.1063
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.0006	0.013	0.013
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-6 subunit	0.0006	0.013	0.013
Schistosoma mansoni	GTP-binding protein alpha subunit gna	0.0006	0.013	0.013
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.002	0.1226	1
Echinococcus granulosus	guanine nucleotide binding protein G protein	0.0006	0.013	0.013
Schistosoma mansoni	GTP-binding protein (q) alpha-11 subunit gna11	0.0006	0.013	0.013
Loa Loa (eye worm)	heterotrimeric G protein alpha subunit	0.0006	0.013	0.013
Brugia malayi	Guanine nucleotide-binding protein alpha-6 subunit, putative	0.0006	0.013	0.013
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.0006	0.013	0.013
Schistosoma mansoni	GTP-binding protein (I) alpha-1subunit gnai1	0.0006	0.013	0.013
Schistosoma mansoni	tar DNA-binding protein	0.0108	0.8182	0.8182
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0131	1	1
Onchocerca volvulus		0.0006	0.013	0.5
Plasmodium falciparum	flap endonuclease 1	0.002	0.1226	1
Schistosoma mansoni	GTP-binding protein (I) alpha subunit gnai	0.0006	0.013	0.013
Schistosoma mansoni	flap endonuclease-1	0.0018	0.1078	0.1078
Trichomonas vaginalis	GTP-binding protein (z) alpha subunit, gnaz, putative	0.0006	0.013	0.1063
Echinococcus multilocularis	gtp binding protein (I) alpha 1subunit	0.0006	0.013	0.013
Schistosoma mansoni	GTP-binding protein alpha subunit	0.0006	0.013	0.013
Echinococcus multilocularis	tar DNA binding protein	0.0108	0.8182	0.8182
Echinococcus multilocularis	guanine nucleotide binding protein subunit	0.0006	0.013	0.013
Loa Loa (eye worm)	hypothetical protein	0.0006	0.013	0.013
Loa Loa (eye worm)	hypothetical protein	0.0006	0.013	0.013
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0131	1	1
Echinococcus granulosus	guanine nucleotide binding protein subunit	0.0006	0.013	0.013
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0006	0.013	0.013
Brugia malayi	TAR-binding protein	0.0108	0.8182	0.8182
Plasmodium vivax	flap endonuclease 1, putative	0.002	0.1226	1
Trichomonas vaginalis	GTP-binding protein (q) alpha-11 subunit, gna11, putative	0.0006	0.013	0.1063
Schistosoma mansoni	GTP-binding protein (q) alpha-11 subunit gna11	0.0006	0.013	0.013
Echinococcus granulosus	guanine nucleotide binding protein subunit	0.0006	0.013	0.013
Loa Loa (eye worm)	TAR-binding protein	0.0108	0.8182	0.8182
Echinococcus multilocularis	guanine nucleotide binding protein (G protein)	0.0006	0.013	0.013
Schistosoma mansoni	GTP-binding protein alpha subunit gna	0.0006	0.013	0.013
Brugia malayi	guanine nucleotide-binding protein alpha-3 subunit, putative	0.0006	0.013	0.013
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0006	0.013	0.013
Brugia malayi	Flap endonuclease-1	0.002	0.1226	0.1226
Schistosoma mansoni	trimeric G-protein alpha o subunit	0.0006	0.013	0.013
Loa Loa (eye worm)	RNA binding protein	0.0108	0.8182	0.8182
Brugia malayi	RNA binding protein	0.0108	0.8182	0.8182
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0131	1	1
Brugia malayi	hypothetical protein	0.0006	0.013	0.013
Loa Loa (eye worm)	flap endonuclease-1	0.002	0.1226	0.1226
Schistosoma mansoni	tar DNA-binding protein	0.0108	0.8182	0.8182
Giardia lamblia	Flap structure-specific endonuclease	0.002	0.1226	1
Trichomonas vaginalis	flap endonuclease-1, putative	0.002	0.1226	1
Loa Loa (eye worm)	GTP-binding regulatory protein alpha chain	0.0006	0.013	0.013
Schistosoma mansoni	GTP-binding protein alpha subunit	0.0006	0.013	0.013
Echinococcus granulosus	guanine nucleotide binding protein G protein	0.0006	0.013	0.013
Brugia malayi	G-protein alpha subunit	0.0006	0.013	0.013
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0131	1	1
Echinococcus multilocularis	expressed protein	0.0006	0.013	0.013
Echinococcus multilocularis	guanine nucleotide binding protein (G protein)	0.0006	0.013	0.013
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-12 subunit	0.0006	0.013	0.013
Schistosoma mansoni	tar DNA-binding protein	0.0108	0.8182	0.8182
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0131	1	1
Loa Loa (eye worm)	G protein alpha subunit 3	0.0006	0.013	0.013
Echinococcus granulosus	tar DNA binding protein	0.0108	0.8182	0.8182
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0108	0.8182	0.8182
Echinococcus granulosus	flap endonuclease 1	0.002	0.1226	0.1226
Echinococcus granulosus	gtp binding protein I alpha 1subunit	0.0006	0.013	0.013
Trichomonas vaginalis	G protein (olf) alpha subunit, gnal, putative	0.0006	0.013	0.1063
Brugia malayi	GTP-binding regulatory protein alpha chain - starfish, putative	0.0006	0.013	0.013
Brugia malayi	Guanine nucleotide-binding protein alpha-12 subunit, putative	0.0006	0.013	0.013
Brugia malayi	guanine nucleotide-binding protein alpha-7 subunit, putative	0.0006	0.013	0.013
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0131	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0108	0.8182	0.8182
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0006	0.013	0.1063
Trichomonas vaginalis	GTP-binding protein (O) alpha subunit, gnao, putative	0.0006	0.013	0.1063
Brugia malayi	guanine nucleotide-binding protein G-o protein alpha subunit	0.0006	0.013	0.013
Loa Loa (eye worm)	hypothetical protein	0.0006	0.013	0.013
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.002	0.1226	1
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0006	0.013	0.1063
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.002	0.1226	1
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0006	0.013	0.1063
Brugia malayi	RNA recognition motif domain containing protein	0.0108	0.8182	0.8182
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0131	1	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.013	0.013
Schistosoma mansoni	tar DNA-binding protein	0.0108	0.8182	0.8182
Echinococcus multilocularis	flap endonuclease 1	0.002	0.1226	0.1226
Onchocerca volvulus		0.0006	0.013	0.5
Entamoeba histolytica	Flap nuclease, putative	0.002	0.1226	1
Onchocerca volvulus		0.0006	0.013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0006	0.013	0.013
Schistosoma mansoni	GTP-binding protein (I) alpha-1subunit gnai1	0.0006	0.013	0.013
Entamoeba histolytica	G protein alpha subunit, putative	0.0006	0.013	0.1063
Echinococcus granulosus	expressed protein	0.0006	0.013	0.013

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.8 uM	Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay	ChEMBL.	21507636
IC50 (binding)	= 5.7 uM	Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting	ChEMBL.	21507636

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

ChEMBL: CHEMBL1784214

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.

Detailed information for compound 1520150