TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1008.17 | Formula: C43H65N11O13S2
H donors: 12 H acceptors: 13 LogP: -4.2 Rotable bonds: 20
Rule of 5 violations (Lipinski): 4
SMILES: NCC(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CC(=O)N)CCC(=O)N)[C@@H](CC)C)C(=O)O)CC(C)C
InChi: 1S/C43H65N11O13S2/c1-5-22(4)35-41(64)50-26(16-23-8-10-24(55)11-9-23)37(60)52-30(43(66)67)20-69-68-19-29(39(62)49-27(17-33(46)57)38(61)48-25(36(59)53-35)12-13-32(45)56)51-40(63)31-7-6-14-54(31)42(65)28(15-21(2)3)47-34(58)18-44/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,58)(H,48,61)(H,49,62)(H,50,64)(H,51,63)(H,52,60)(H,53,59)(H,66,67)/t22-,25-,26-,27-,28-,29-,30-,31-,35+/m1/s1
InChiKey: XTBKTMLALBDASM-DNWBJGQSSA-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

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
Schistosoma mansoni	hypothetical protein	0.0231	0.116	0.2963
Onchocerca volvulus		0.0231	0.116	0.2097
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0248	0.1313	0.2724
Echinococcus multilocularis	semaphorin 5B	0.0231	0.116	0.2407
Brugia malayi	Sema domain containing protein	0.0231	0.116	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0308	0.1851	0.3839
Brugia malayi	hypothetical protein	0.0231	0.116	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0231	0.116	0.2407
Schistosoma mansoni	hypothetical protein	0.0231	0.116	0.2963
Loa Loa (eye worm)	hypothetical protein	0.0231	0.116	0.2407
Brugia malayi	Plexin repeat family protein	0.054	0.3916	0.8123
Loa Loa (eye worm)	hypothetical protein	0.054	0.3916	0.8123
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0101	0	0.5
Echinococcus granulosus	semaphorin 5B	0.0231	0.116	0.116
Entamoeba histolytica	protein kinase domain containing protein	0.0137	0.0318	1
Loa Loa (eye worm)	sema domain-containing protein	0.0231	0.116	0.2407
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.0196	0.0846	0.1195
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0101	0	0.5
Onchocerca volvulus		0.054	0.3916	1
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0	0.5
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0101	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0231	0.116	0.2407
Entamoeba histolytica	tyrosin kinase, putative	0.0137	0.0318	1
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0	0.5
Loa Loa (eye worm)	plexin A	0.0641	0.4821	1
Echinococcus multilocularis	hypothetical protein	0.0231	0.116	0.2407
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0	0.5
Echinococcus multilocularis	plexin a4	0.0641	0.4821	1
Loa Loa (eye worm)	hypothetical protein	0.0231	0.116	0.2407
Echinococcus granulosus	plexin a4	0.0641	0.4821	0.4821
Schistosoma mansoni	plexin	0.054	0.3916	1
Echinococcus granulosus	semaphorin 1A	0.0231	0.116	0.116
Loa Loa (eye worm)	sema domain-containing protein	0.0231	0.116	0.2407
Brugia malayi	hypothetical protein	0.0231	0.116	0.2407
Schistosoma mansoni	plexin	0.0308	0.1851	0.4727
Loa Loa (eye worm)	hypothetical protein	0.0231	0.116	0.2407
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0101	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0231	0.116	0.2407
Schistosoma mansoni	semaphorin 5-related	0.0231	0.116	0.2963
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0101	0	0.5
Brugia malayi	Sema domain containing protein	0.0231	0.116	0.2407
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0	0.5
Schistosoma mansoni	hypothetical protein	0.0308	0.1851	0.4727
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0248	0.1313	0.2724
Brugia malayi	plexin A	0.0641	0.4821	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 100000 nM	Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay	ChEMBL.	21117646
Ki (binding)	> 100000 nM	Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells	ChEMBL.	21117646
T1/2 (ADMET)	= 5.5 hr	Half life in human serum by LC/MS and RP-HPLC method	ChEMBL.	21117646

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: CHEMBL1630534

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 1465453