TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 817.009 | Formula: C35H64N10O10S
H donors: 11 H acceptors: 10 LogP: -3.3 Rotable bonds: 34
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)C)C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CC(C)C)C
InChi: 1S/C35H64N10O10S/c1-17(2)16-26(45-27(46)18(3)37)34(53)42-23(8)31(50)43-24(12-10-11-14-36)33(52)41-21(6)30(49)39-19(4)28(47)38-20(5)29(48)40-22(7)32(51)44-25(35(54)55)13-15-56-9/h17-26H,10-16,36-37H2,1-9H3,(H,38,47)(H,39,49)(H,40,48)(H,41,52)(H,42,53)(H,43,50)(H,44,51)(H,45,46)(H,54,55)/t18-,19-,20-,21-,22-,23-,24-,25-,26-/m0/s1
InChiKey: IQYWZVWAACZPMM-UBFNLWAXSA-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	major histocompatibility complex, class I, A	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
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0498	1
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD-dependent AdhB	0.0147	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2415	1
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1	0.0129	0.8678	0.8612
Mycobacterium ulcerans	dehydrogenase	0.0018	0.0481	0.0481
Mycobacterium ulcerans	oxidoreductase	0.0018	0.0481	0.0481
Toxoplasma gondii	Zn-containing alcohol dehydrogenase	0.0147	1	1
Onchocerca volvulus		0.0018	0.0481	0.0481
Mycobacterium ulcerans	NADP-dependent alcohol dehydrogenase Adh	0.0018	0.0481	0.0481
Trypanosoma brucei	oxidoreductase, putative	0.0018	0.0481	0.966
Toxoplasma gondii	exonuclease III APE	0.0018	0.0498	0.0018
Loa Loa (eye worm)	alcohol dehydrogenase class III	0.0147	1	1
Mycobacterium ulcerans	NADP-dependent alcohol dehydrogenase AdhC	0.0018	0.0481	0.0481
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0498	0.0087
Leishmania major	zinc binding dehydrogenase-like protein	0.0018	0.0481	0.966
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0018	0.0481	0.0481
Mycobacterium ulcerans	zinc-type alcohol dehydrogenase AdhD	0.0147	1	1
Onchocerca volvulus	Putative alcohol dehydrogenase	0.0147	1	1
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase)	0.0147	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2415	0.2032
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.0018	0.0481	0.966
Mycobacterium ulcerans	short-chain dehydrogenase	0.0018	0.0481	0.0481
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.2415	0.2415
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0498	0.0498
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0498	0.5
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0498	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0481	0.0481
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2415	0.2032
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0498	1
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.0018	0.0481	0.966
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0018	0.0481	0.0481
Trypanosoma brucei	oxidoreductase, putative	0.0018	0.0481	0.966
Schistosoma mansoni	ap endonuclease	0.0018	0.0498	0.0018
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0018	0.0481	0.966
Leishmania major	d-xylulose reductase, putative	0.0018	0.0481	0.966
Mycobacterium ulcerans	polyketide synthase	0.0018	0.0481	0.0481
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2415	0.2032
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0498	1
Leishmania major	quinone oxidoreductase, putative	0.0018	0.0481	0.966
Mycobacterium leprae	Probable S-nitrosomycothiol reductase MscR	0.0147	1	1
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.0147	1	1
Mycobacterium ulcerans	quinone oxidoreductase	0.0018	0.0481	0.0481
Leishmania major	NADP-dependent alcohol dehydrogenase, putative	0.0018	0.0481	0.966
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0481	0.0481
Trypanosoma cruzi	oxidoreductase, putative	0.0018	0.0481	0.966
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.2415	0.2415
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0018	0.0481	0.0481
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0018	0.0481	0.966
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase AdhE2	0.0147	1	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0498	0.0498
Mycobacterium ulcerans	quinone oxidoreductase	0.0018	0.0481	0.0481
Schistosoma mansoni	alcohol dehydrogenase	0.0147	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2415	1
Mycobacterium tuberculosis	Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.0129	0.8678	0.8612
Mycobacterium ulcerans	oxidoreductase FadB5	0.0018	0.0481	0.0481
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0498	1
Leishmania major	oxidoreductase-like protein	0.0018	0.0481	0.966
Mycobacterium ulcerans	quinone reductase Qor	0.0018	0.0481	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0481	0.0481
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0498	0.0498
Schistosoma mansoni	ap endonuclease	0.0018	0.0498	0.0018
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0498	0.5
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0018	0.0481	0.966
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2415	1
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase	0.0147	1	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0498	0.0087
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0018	0.0481	0.0481
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2415	1
Leishmania major	oxidoreductase, putative	0.0018	0.0481	0.966
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0498	0.0018
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0498	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0498	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0498	1
Mycobacterium ulcerans	NADPH quinone oxidoreductase FadB4	0.0018	0.0481	0.0481
Mycobacterium ulcerans	Zn-dependent alcohol dehydrogenase, AdhX	0.0018	0.0481	0.0481
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0498	0.5
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0018	0.0481	0.966
Trypanosoma cruzi	oxidoreductase, putative	0.0018	0.0481	0.966
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0498	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.398	MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)	ChEMBL.	11606121
Log IC50 (binding)	= 7.398	MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)	ChEMBL.	11606121

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 206791