TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 638.754 | Formula: C33H46N6O7
H donors: 3 H acceptors: 7 LogP: -0.02 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(cc(n1)c1ccccc1)N1CCN(CC1)CCO)CCC(=O)O
InChi: 1S/C33H46N6O7/c1-2-3-7-22-46-33(45)39-18-16-38(17-19-39)32(44)27(10-11-30(41)42)35-31(43)29-24-26(37-14-12-36(13-15-37)20-21-40)23-28(34-29)25-8-5-4-6-9-25/h4-6,8-9,23-24,27,40H,2-3,7,10-22H2,1H3,(H,35,43)(H,41,42)/t27-/m0/s1
InChiKey: DXBRLEMSFCNTSC-MHZLTWQESA-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Trypanosoma cruzi	cysteine proteinase, putative	0.0022	0.0101	0.188
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0056	0.0536	0.2113
Brugia malayi	SWIRM domain containing protein	0.0056	0.0536	0.6495
Brugia malayi	ABC transporter family protein	0.0028	0.0173	0.2098
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0536	0.6495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.0101	0.5
Mycobacterium ulcerans	monoamine oxidase	0.0056	0.0536	0.0307
Trypanosoma cruzi	cysteine proteinase, putative	0.0022	0.0101	0.188
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.0101	0.1221
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.0033	0.0237	0.4413
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0101	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Loa Loa (eye worm)	ABC transporter	0.0028	0.0173	0.2098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0536	0.6495
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0101	0.5
Echinococcus granulosus	acetylcholinesterase	0.0079	0.0826	1
Loa Loa (eye worm)	fibroinase	0.0022	0.0101	0.1221
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0056	0.0536	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Plasmodium vivax	vivapain-1	0.0213	0.2538	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0056	0.0536	0.6007
Echinococcus multilocularis	acetylcholinesterase	0.0079	0.0826	1
Trypanosoma brucei	ABC transporter, putative	0.0033	0.0237	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0056	0.0536	0.6007
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0101	0.188
Giardia lamblia	ABC transporter	0.0032	0.0232	0.5
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0022	0.0101	0.1221
Echinococcus granulosus	ATP binding cassette sub family G	0.0033	0.0237	0.1874
Plasmodium vivax	hypothetical protein, conserved	0.0056	0.0536	0.2113
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0022	0.0101	0.1221
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0033	0.0237	0.2866
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.0033	0.0237	0.312
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0536	0.6495
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0826	1
Echinococcus multilocularis	ATP binding cassette sub family G	0.0033	0.0237	0.1874
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0101	0.1221
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0022	0.0101	0.188
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0056	0.0536	0.6495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0079	0.0826	1
Plasmodium falciparum	protoporphyrinogen oxidase	0.0056	0.0536	0.1787
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0101	0.1221
Brugia malayi	amine oxidase, flavin-containing family protein	0.0056	0.0536	0.6495
Schistosoma mansoni	amine oxidase	0.0056	0.0536	0.6495
Plasmodium vivax	hypothetical protein, conserved	0.0056	0.0536	0.2113
Brugia malayi	Carboxylesterase family protein	0.0079	0.0826	1
Schistosoma mansoni	ABC transporter	0.0028	0.0173	0.2098
Trypanosoma cruzi	cysteine protease, putative	0.0022	0.0101	0.188
Trypanosoma brucei	ATP-binding cassette protein, putative	0.0033	0.0237	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0056	0.0536	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0101	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0101	0.188
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0079	0.0826	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.074	0.9283	1
Leishmania major	UDP-galactopyranose mutase	0.0056	0.0536	1
Brugia malayi	hypothetical protein	0.0056	0.0536	0.6495
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0101	0.188
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0056	0.0536	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0079	0.0826	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0056	0.0536	0.6495
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.0101	0.1221
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0796	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0101	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0536	0.6495
Loa Loa (eye worm)	carboxylesterase	0.0079	0.0826	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.0101	0.5
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0022	0.0101	0.1221
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0101	0.1221
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0056	0.0536	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0022	0.0101	0.1221
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0101	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0536	0.6495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0056	0.0536	0.6007
Plasmodium vivax	vivapain-2	0.0022	0.0101	0.0397
Plasmodium vivax	vivapain-2	0.0022	0.0101	0.0397
Toxoplasma gondii	histone lysine-specific demethylase	0.0056	0.0536	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0101	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Echinococcus multilocularis	ATP binding cassette sub family G	0.0033	0.0237	0.1874
Echinococcus granulosus	ATP binding cassette sub family G	0.0033	0.0237	0.1874
Entamoeba histolytica	ABC transporter, putative	0.0033	0.0237	1
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0101	0.1221
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0022	0.0101	0.1221
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.0101	0.1221
Mycobacterium ulcerans	dehydrogenase	0.0056	0.0536	0.0307
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Echinococcus granulosus	ATP binding cassette sub family G	0.0033	0.0237	0.1874
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0056	0.0536	0.2113
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.0056	0.0536	0.0404
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0022	0.0101	0.188
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.0101	0.1221
Plasmodium vivax	unspecified product	0.0213	0.2538	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.0033	0.0237	0.312
Plasmodium vivax	ABC transporter G family member 2, putative	0.0033	0.0237	0.0933
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0536	0.6495
Echinococcus granulosus	acetylcholinesterase	0.0079	0.0826	1
Loa Loa (eye worm)	ctsf protein	0.0022	0.0101	0.1221
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0101	0.188
Trypanosoma cruzi	ABC transporter, putative	0.0033	0.0237	0.4413
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.0033	0.0237	0.312
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0101	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0101	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0101	0.5
Onchocerca volvulus		0.0056	0.0536	1
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0101	0.1221
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0056	0.0536	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0826	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0101	0.5
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0056	0.0536	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0079	0.0826	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0213	0.2538	1
Mycobacterium ulcerans	oxidoreductase	0.0056	0.0536	0.0307
Schistosoma mansoni	hypothetical protein	0.0027	0.0168	0.2039
Echinococcus multilocularis		0.0056	0.0536	0.6007
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0101	0.1221
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.0101	0.1221
Loa Loa (eye worm)	cysteine protease	0.0022	0.0101	0.1221
Echinococcus multilocularis	carboxylesterase 5A	0.0079	0.0826	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0056	0.0536	0.1787
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0056	0.0536	0.1787
Plasmodium vivax	vivapain-3	0.0022	0.0101	0.0397
Echinococcus multilocularis	ATP binding cassette sub family G	0.0033	0.0237	0.1874
Plasmodium vivax	unspecified product	0.0199	0.2357	0.9288
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0101	0.188
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0056	0.0536	0.0404
Schistosoma mansoni	amine oxidase	0.0056	0.0536	0.6495
Brugia malayi	Carboxylesterase family protein	0.0079	0.0826	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0056	0.0536	0.6007
Plasmodium falciparum	ABC transporter G family member 2	0.0033	0.0237	0.0558
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0101	0.1221

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 13 nM	Inhibition of human P2Y12 receptor expressed in CHO cells	ChEMBL.	20097563

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: CHEMBL589597

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 1570869