TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1033.26 | Formula: C47H72N10O12S2
H donors: 11 H acceptors: 12 LogP: 0.96 Rotable bonds: 18
Rule of 5 violations (Lipinski): 4
SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)CC2(CCCCC2)SSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)Cc1ccc(cc1)O)C
InChi: 1S/C47H72N10O12S2/c1-6-26(4)38-44(67)56-39(27(5)58)45(68)53-32(21-35(48)60)41(64)54-33(46(69)57-18-10-11-34(57)43(66)52-30(19-25(2)3)40(63)50-23-36(49)61)24-70-71-47(16-8-7-9-17-47)22-37(62)51-31(42(65)55-38)20-28-12-14-29(59)15-13-28/h12-15,25-27,30-34,38-39,58-59H,6-11,16-24H2,1-5H3,(H2,48,60)(H2,49,61)(H,50,63)(H,51,62)(H,52,66)(H,53,68)(H,54,64)(H,55,65)(H,56,67)/t26-,27+,30-,31-,32-,33-,34-,38-,39-/m0/s1
InChiKey: ZAENIBJZBCHIPP-UXUYCSAZSA-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
Rattus norvegicus	Oxytocin receptor	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
Onchocerca volvulus		Oxytocin receptor	388 aa	327 aa	23.9 %
Echinococcus granulosus	allatostatin A receptor	Oxytocin receptor	388 aa	313 aa	23.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Oxytocin receptor	388 aa	349 aa	22.9 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Oxytocin receptor	388 aa	327 aa	19.3 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Oxytocin receptor	388 aa	346 aa	24.0 %
Echinococcus multilocularis	orexin receptor type 2	Oxytocin receptor	388 aa	332 aa	23.2 %
Echinococcus multilocularis	neuropeptide receptor	Oxytocin receptor	388 aa	324 aa	21.6 %
Echinococcus granulosus	orexin receptor type 2	Oxytocin receptor	388 aa	338 aa	24.3 %
Echinococcus granulosus	neuropeptide receptor	Oxytocin receptor	388 aa	324 aa	21.9 %
Onchocerca volvulus	Phospholipase d-related homolog	Oxytocin receptor	388 aa	330 aa	20.0 %
Echinococcus multilocularis	allatostatin A receptor	Oxytocin receptor	388 aa	311 aa	21.9 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Oxytocin receptor	388 aa	323 aa	21.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.143	0.474	0.474
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0115	0.0092	0.0092
Echinococcus multilocularis	tumor protein p63	0.0329	0.0851	0.0851
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0092	0.2269
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0203	0.0405	0.0405
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0203	0.0405	0.0978
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0203	0.0405	0.0405
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0114	0.009	0.2225
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0203	0.0405	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	conserved hypothetical protein	0.0128	0.0138	0.3411
Loa Loa (eye worm)	hypothetical protein	0.0114	0.009	0.2225
Schistosoma mansoni	hypothetical protein	0.0114	0.009	0.2225
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0203	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0115	0.0092	0.0092
Schistosoma mansoni	hypothetical protein	0.0114	0.009	0.2225
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trypanosoma cruzi	hypothetical protein, conserved	0.1021	0.3294	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0203	0.0405	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0203	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0115	0.0092	0.2269
Echinococcus granulosus	serine protein kinase ATM	0.0115	0.0092	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0203	0.0405	0.0978
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0115	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Schistosoma mansoni	hypothetical protein	0.0114	0.009	0.2225
Giardia lamblia	GTOR	0.0203	0.0405	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0791	0.248	0.248
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0203	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0203	0.0405	1
Loa Loa (eye worm)	apoptosis regulator protein	0.0114	0.009	0.2225
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Echinococcus granulosus	tumor protein p63	0.0329	0.0851	0.0851
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0203	0.0405	1
Schistosoma mansoni	apoptosis regulator bax	0.0114	0.009	0.2225
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0115	0.0092	0.2269
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0138	0.3411
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0203	0.0405	1
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0114	0.009	0.2225
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0203	0.0405	1
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0114	0.009	0.009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0114	0.009	0.009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0092	0.2269
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0203	0.0405	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0092	0.2269
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0138	0.3411
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0092	0.2269
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0203	0.0405	0.0405
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0128	0.0138	0.1478
Leishmania major	hypothetical protein, conserved	0.106	0.3432	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.143	0.474	0.474
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0115	0.0092	0.2269
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0203	0.0405	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0203	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0405	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0203	0.0405	0.0978
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2919	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0092	0.2269
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0128	0.0138	0.1478
Echinococcus multilocularis	serine protein kinase ATM	0.0115	0.0092	0.0092
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0203	0.0405	0.0978

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 7.81	Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition in presence of 0.5 mM Mg2+	ChEMBL.	458806
Kd (binding)	= 7.91	Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition	ChEMBL.	458806

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: CHEMBL3229637

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1861794