TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.881 | Formula: C20H28ClN3O4P-
H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOP(=O)(C(c1ccc(cc1)O)N1CCN(CC1)c1ccccn1)OCC.[Cl-]
InChi: 1S/C20H28N3O4P.ClH/c1-3-26-28(25,27-4-2)20(17-8-10-18(24)11-9-17)23-15-13-22(14-16-23)19-7-5-6-12-21-19;/h5-12,20,24H,3-4,13-16H2,1-2H3;1H/p-1
InChiKey: HYUAPRCZSQEXEU-UHFFFAOYSA-M

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

No curated genes were found associated with this compound

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	ap endonuclease, putative	0.002	0.0659	0.0659
Schistosoma mansoni	ap endonuclease	0.002	0.0659	0.0646
Brugia malayi	Muscleblind-like protein	0.016	0.6275	0.627
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0253	1	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0166	0.0153
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0253	1	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0166	0.0153
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.013
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0031	0.1085	0.1073
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0253	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0166	0.0153
Trichomonas vaginalis	sphingomyelinase C 2 precursor, putative	0.0004	0.0013	0.0013
Brugia malayi	Smad1	0.0008	0.0166	0.0153
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0659	0.0646
Brugia malayi	MH1 domain containing protein	0.0008	0.0166	0.0153
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0253	1	1
Echinococcus multilocularis	Smad4	0.0008	0.0166	0.0153
Brugia malayi	MH1 domain containing protein	0.0008	0.0166	0.0153
Echinococcus multilocularis	cpg binding protein	0.0033	0.1156	0.1144
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0253	1	1
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0659	0.0646
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0253	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0027	0.0014
Brugia malayi	MH2 domain containing protein	0.0008	0.0166	0.0153
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0659	0.0646
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0253	1	1
Loa Loa (eye worm)	nuclear factor I	0.0004	0.0024	0.0011
Brugia malayi	MH1 domain containing protein	0.0004	0.0024	0.0011
Toxoplasma gondii	exonuclease III APE	0.002	0.0659	0.0646
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.013
Echinococcus granulosus	cpg binding protein	0.0033	0.1156	0.1144
Brugia malayi	MH1 domain containing protein	0.0004	0.0024	0.0011
Trichomonas vaginalis	type II inositol 5-phosphatase, putative	0.0004	0.0013	0.0013
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0659	0.5
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0166	0.0153
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.013	0.013
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0253	1	1
Schistosoma mansoni	smad	0.0008	0.0166	0.0153
Loa Loa (eye worm)	hypothetical protein	0.016	0.6275	0.627
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0166	0.0153
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0659	0.0659
Loa Loa (eye worm)	hypothetical protein	0.016	0.6275	0.627
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.013
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.013
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0013	0.0013
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0253	1	1
Echinococcus multilocularis	muscleblind protein	0.016	0.6275	0.627
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.013
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0659	0.0646
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0659	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0659	1
Echinococcus multilocularis	geminin	0.0182	0.7138	0.7134
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.013
Trichomonas vaginalis	skeletal muscle/kidney enriched inositol 5-phosphatase, putative	0.0004	0.0013	0.0013
Echinococcus granulosus	geminin	0.0182	0.7138	0.7134
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.013
Onchocerca volvulus		0.0031	0.1085	1
Brugia malayi	MH2 domain containing protein	0.0116	0.4484	0.4477
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.013
Schistosoma mansoni	Smad4	0.0008	0.0166	0.0153
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0232	0.0219
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0659	0.0646
Trichomonas vaginalis	ocrl type II inositol 5-phosphatase, putative	0.0004	0.0013	0.0013
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0253	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.013
Echinococcus granulosus	Smad4	0.0008	0.0166	0.0153
Trichomonas vaginalis	type IV inositol 5-phosphatase, putative	0.0004	0.0013	0.0013
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0013	0.0013
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0166	0.0153
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0253	1	1
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0253	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0157	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0024	0.0011
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0058	0.219	0.218
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0166	0.0153
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.013	0.013
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0659	0.0646
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0157	0.0144
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0253	1	1
Trichomonas vaginalis	helicase, putative	0.0007	0.013	0.013
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0232	0.0219
Echinococcus granulosus	muscleblind protein	0.016	0.6275	0.627
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0253	1	1
Schistosoma mansoni	cpg binding protein	0.0033	0.1156	0.1144
Echinococcus multilocularis	smad	0.0008	0.0166	0.0153
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0166	0.0153
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0659	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.4484	0.4477
Echinococcus multilocularis	muscleblind protein 1	0.016	0.6275	0.627
Brugia malayi	CXXC zinc finger family protein	0.0031	0.1085	0.1073
Loa Loa (eye worm)	Smad1	0.0008	0.0166	0.0153
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0659	0.0646
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0253	1	1
Brugia malayi	MH2 domain containing protein	0.0008	0.0166	0.0153
Schistosoma mansoni	cpg binding protein	0.0033	0.1156	0.1144
Schistosoma mansoni	ap endonuclease	0.002	0.0659	0.0646
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0659	0.0646
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0157	0.0144
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.013
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0232	0.0219
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.013
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0659	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0065	0.247	0.246
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0659	0.0646
Echinococcus granulosus	smad	0.0008	0.0166	0.0153
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.013
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0659	0.0646
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0166	0.0153
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0253	1	1
Trichomonas vaginalis	Phospholipase C precursor, putative	0.0004	0.0013	0.0013
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0166	0.0153
Schistosoma mansoni	hypothetical protein	0.0182	0.7138	0.7134
Schistosoma mansoni	cpg binding protein	0.0031	0.1085	0.1073
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0227	0.0214
Schistosoma mansoni	hypothetical protein	0.0182	0.7138	0.7134
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.013	0.013
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0157	0.0144
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.4484	0.4477
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.013
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0157	0.0144
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0013	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.013	0.013
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0659	0.0646

Activities

Activity type	Activity value	Assay description	Source	Reference
Contraction (functional)	0 %	Agonism of Muscarinic acetylcholine receptor M3 was determined as maximal contraction rate of isolated guinea pig ileum	ChEMBL.	15149637
Relaxation (functional)	= 10 %	Agonism of endothelin A receptor was determined as maximal rate of vascular endothelium-dependent relaxation at the concentration of 10E-5 M/L; 0-10%	ChEMBL.	15149637

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: 268381

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 170052