TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 992.173 | Formula: C43H65N11O12S2
H donors: 11 H acceptors: 12 LogP: -1.73 Rotable bonds: 22
Rule of 5 violations (Lipinski): 4
SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)CCSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N(C1CC1)CC(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)Cc1ccc(cc1)O)C
InChi: 1S/C43H65N11O12S2/c1-5-23(4)37-42(65)50-27(12-13-32(44)56)39(62)51-30(18-33(45)57)40(63)52-31(21-68-67-15-14-35(59)48-29(41(64)53-37)17-24-6-10-26(55)11-7-24)43(66)54(25-8-9-25)20-36(60)49-28(16-22(2)3)38(61)47-19-34(46)58/h6-7,10-11,22-23,25,27-31,37,55H,5,8-9,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,61)(H,48,59)(H,49,60)(H,50,65)(H,51,62)(H,52,63)(H,53,64)/t23-,27-,28-,29-,30-,31-,37-/m0/s1
InChiKey: VWLQNCBBLLDUFC-HFIQAWKWSA-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	oxytocin receptor	Starlite/ChEMBL	References
Homo sapiens	arginine vasopressin receptor 2	Starlite/ChEMBL	References
Homo sapiens	arginine vasopressin receptor 1B	Starlite/ChEMBL	References
Homo sapiens	arginine vasopressin receptor 1A	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	calmodulin	0.0038	0.5	0.5
Trypanosoma brucei	calmodulin	0.0038	0.5	0.5
Echinococcus multilocularis	CalModulin family member (cmd 1)	0.0038	0.5	0.5
Schistosoma mansoni	calmodulin	0.0038	0.5	0.5
Echinococcus multilocularis	calmodulin	0.0038	0.5	0.5
Onchocerca volvulus	Calmodulin homolog	0.0038	0.5	0.5
Echinococcus multilocularis	calmodulin	0.0038	0.5	0.5
Echinococcus granulosus	calmodulin	0.0038	0.5	0.5
Giardia lamblia	Calmodulin	0.0038	0.5	0.5
Trypanosoma brucei	calmodulin	0.0038	0.5	0.5
Echinococcus multilocularis	calmodulin	0.0038	0.5	0.5
Trypanosoma cruzi	calmodulin	0.0038	0.5	0.5
Plasmodium falciparum	calmodulin	0.0038	0.5	0.5
Trypanosoma cruzi	calmodulin, putative	0.0038	0.5	0.5
Echinococcus granulosus	calmodulin	0.0038	0.5	0.5
Leishmania major	calmodulin, putative	0.0038	0.5	0.5
Leishmania major	calmodulin, putative	0.0038	0.5	0.5
Entamoeba histolytica	calmodulin, putative	0.0038	0.5	0.5
Toxoplasma gondii	calmodulin, putative	0.0038	0.5	0.5
Trypanosoma cruzi	calmodulin	0.0038	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.5	0.5
Echinococcus granulosus	calmodulin	0.0038	0.5	0.5
Echinococcus granulosus	CalModulin family member cmd 1	0.0038	0.5	0.5
Trypanosoma brucei	calmodulin	0.0038	0.5	0.5
Echinococcus multilocularis	calmodulin	0.0038	0.5	0.5
Trypanosoma cruzi	calmodulin, putative	0.0038	0.5	0.5
Leishmania major	calmodulin, putative	0.0038	0.5	0.5
Plasmodium vivax	calmodulin, putative	0.0038	0.5	0.5
Trichomonas vaginalis	calmodulin, putative	0.0038	0.5	0.5
Trypanosoma cruzi	calmodulin, putative	0.0038	0.5	0.5
Trypanosoma brucei	calmodulin	0.0038	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.05 nM	Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay	ChEMBL.	24874785
EC50 (binding)	= 4.2 nM	Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay	ChEMBL.	24874785
EC50 (binding)	= 700 nM	Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay	ChEMBL.	24874785
EC50 (binding)	> 10000 nM	Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay	ChEMBL.	24874785
IC50 (binding)	> 10000 nM	Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay	ChEMBL.	24874785
Inhibition (binding)		Antagonist activity at human vasopressin V1b expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay	ChEMBL.	24874785
Inhibition (binding)		Antagonist activity at human vasopressin V2 expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay	ChEMBL.	24874785

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: CHEMBL3353929

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 942106