TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 553.607 | Formula: C28H35N5O7
H donors: 3 H acceptors: 7 LogP: 1.89 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(cc(n1)c1ccccc1)C(=O)N)CCC(=O)O
InChi: 1S/C28H35N5O7/c1-2-3-7-16-40-28(39)33-14-12-32(13-15-33)27(38)21(10-11-24(34)35)31-26(37)23-18-20(25(29)36)17-22(30-23)19-8-5-4-6-9-19/h4-6,8-9,17-18,21H,2-3,7,10-16H2,1H3,(H2,29,36)(H,31,37)(H,34,35)/t21-/m0/s1
InChiKey: RDTKCAPVFLBVCJ-NRFANRHFSA-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
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0058	0.0026
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0058	0.0026
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0058	0.2855
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0032	0.0004
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.2767	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0075	0.0227	0.0227
Brugia malayi	hypothetical protein	0.003	0.0064	0.0064
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1058	0.3797	1
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0064	0.0073
Loa Loa (eye worm)	dihydrofolate reductase	0.2767	1	1
Brugia malayi	hypothetical protein	0.0042	0.011	0.011
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0037	0.0037
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0005	0.0005
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0037	0.0012
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0037	0.0037
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0058	0.2855
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0064	0.0073
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0058	0.0058
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0.0037	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0032	0.0032
Leishmania major	hypothetical protein, conserved	0.003	0.0064	0.0073
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0058	0.0056
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0227	0.0227
Brugia malayi	Dihydrofolate reductase	0.2767	1	1
Schistosoma mansoni	ap endonuclease	0.0022	0.0037	0.0037
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0058	0.0026
Echinococcus multilocularis	geminin	0.0199	0.068	0.068
Entamoeba histolytica	hypothetical protein	0.0042	0.011	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0058	0.0058
Entamoeba histolytica	hypothetical protein	0.0042	0.011	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0064	0.0073
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0022	0.0037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0032	0.0032
Schistosoma mansoni	hypothetical protein	0.0042	0.011	0.011
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0058	0.0026
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0037	0.0037
Brugia malayi	TAR-binding protein	0.0075	0.0227	0.0227
Entamoeba histolytica	hypothetical protein	0.0042	0.011	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.0037	0.5
Schistosoma mansoni	hypothetical protein	0.0199	0.068	0.068
Schistosoma mansoni	hypothetical protein	0.0199	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0032	0.0032
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.0037	0.0009
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0227	0.0227
Loa Loa (eye worm)	hypothetical protein	0.003	0.0064	0.0064
Brugia malayi	hypothetical protein	0.0019	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0032	0.0032
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0058	0.0056
Schistosoma mansoni	hypothetical protein	0.0013	0.0005	0.0005
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1058	0.3797	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1058	0.3797	1
Echinococcus granulosus	dihydrofolate reductase	0.2767	1	1
Onchocerca volvulus		0.0028	0.0058	1
Schistosoma mansoni	ap endonuclease	0.0022	0.0037	0.0037
Echinococcus multilocularis	dihydrofolate reductase	0.2767	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0064	0.0073
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0037	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0058	0.003
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0064	0.0085
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0058	0.0026
Loa Loa (eye worm)	TAR-binding protein	0.0075	0.0227	0.0227
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0227	0.0227
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0058	0.0026
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0075	0.0227	0.0227
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0058	0.2855
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.2767	1	1
Loa Loa (eye worm)	RNA binding protein	0.0075	0.0227	0.0227
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1058	0.3797	1
Entamoeba histolytica	hypothetical protein	0.0042	0.011	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0058	0.0026
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0058	0.003
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0058	0.0058
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0058	0.0056
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0058	0.0058
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0058	0.0058
Chlamydia trachomatis	dihydrofolate reductase	0.2767	1	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.2767	1	1
Echinococcus granulosus	tar DNA binding protein	0.0075	0.0227	0.0227
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0.0037	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.011	0.011
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1058	0.3797	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0954	0.3418	0.3418
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0058	0.0026
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0064	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0058	0.0058
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0037	0.0012
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.0037	0.0005
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0064	0.0085
Brugia malayi	RNA binding protein	0.0075	0.0227	0.0227
Schistosoma mansoni	dihydrofolate reductase	0.2767	1	1
Echinococcus granulosus	geminin	0.0199	0.068	0.068
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.011	0.011
Echinococcus multilocularis	tar DNA binding protein	0.0075	0.0227	0.0227
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.011	0.011
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1058	0.3797	1
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0227	0.0227
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0037	0.0037
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0227	0.0227

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.5 nM	Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells	ChEMBL.	20141147

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: CHEMBL598160

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 1095560