TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1122.27 | Formula: C46H59N9O16S4
H donors: 11 H acceptors: 14 LogP: 0.76 Rotable bonds: 38
Rule of 5 violations (Lipinski): 4
SMILES: CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)COS(=O)(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)C
InChi: 1S/C46H59N9O16S4/c1-27(56)50-37(22-29-13-15-31(16-14-29)71-75(67,68)69)44(61)52-34(17-19-72-2)42(59)49-25-40(57)51-38(23-30-24-48-33-12-8-7-11-32(30)33)45(62)53-35(18-20-73-3)43(60)55-39(26-70-74(64,65)66)46(63)54-36(41(47)58)21-28-9-5-4-6-10-28/h4-16,24,34-39,48H,17-23,25-26H2,1-3H3,(H2,47,58)(H,49,59)(H,50,56)(H,51,57)(H,52,61)(H,53,62)(H,54,63)(H,55,60)(H,64,65,66)(H,67,68,69)/t34-,35-,36-,37-,38-,39-/m0/s1
InChiKey: UDXSDPLVFLIRDY-BGBFCPIGSA-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
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.0966	0.0982
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0215	0.0219
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0215	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0215	0.0219
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0215	0.0219
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.007	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0.0215	0.2229
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0215	0.0219
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0.0215	0.2229
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0215	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0824	0.0838
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0215	0.0219
Brugia malayi	hypothetical protein	0.0006	0.0023	0.0023
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0215	0.0215
Echinococcus multilocularis	cpg binding protein	0.0034	0.1032	0.1049
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0215	0.0219
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0824	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0095	0.0097
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1652	0.1679
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1652	0.1679
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0824	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0215	0.0219
Trichomonas vaginalis	helicase, putative	0.0007	0.007	0.5
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0275	0.9837	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0444	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0023	0.0023
Brugia malayi	hypothetical protein	0.0018	0.0464	0.0472
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1652	0.1679
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.007	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.0444	0.0444
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0215	0.0219
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1652	0.1679
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0215	0.0219
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0444	0.0451
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0264	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0215	0.0219
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0215	0.0219
Brugia malayi	ecdysteroid receptor	0.0011	0.0215	0.0219
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0095	0.0097
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0275	0.9837	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0215	0.0219
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0215	0.0219
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0215	0.0219
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.0023	0.0023
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0215	0.0219
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0215	0.0215
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1652	0.1652
Echinococcus granulosus	GPCR family 2	0.0017	0.0444	0.0451
Brugia malayi	hypothetical protein	0.0006	0.0023	0.0023
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.007	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1652	0.1679
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0023	0.0023
Schistosoma mansoni	hypothetical protein	0.02	0.7099	0.7099
Schistosoma mansoni	hypothetical protein	0.0038	0.1182	0.1182
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0161	0.0164
Schistosoma mansoni	hypothetical protein	0.0017	0.0444	0.0444
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0215	0.0219
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0215	0.0219
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0215	0.0219
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.007	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1652	0.1652
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0824	0.5
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0275	0.9837	1
Onchocerca volvulus		0.0032	0.0966	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1652	0.1679
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0215	0.0219
Echinococcus granulosus	cpg binding protein	0.0034	0.1032	0.1049
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.0023	0.0023
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0215	0.0219
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0444	0.0451
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0215	0.0219
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0264	0.0268
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0215	0.0219
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0824	0.5
Schistosoma mansoni	cpg binding protein	0.0032	0.0966	0.0966
Loa Loa (eye worm)	TKL/MLK/LZK protein kinase	0.0275	0.9837	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.1818	0.1848
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.0023	0.0023
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0215	0.0219
Echinococcus granulosus	geminin	0.02	0.7099	0.7216
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0215	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0215	0.0219
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.007	0.5
Brugia malayi	steroid hormone receptor	0.0011	0.0215	0.0219
Schistosoma mansoni	hypothetical protein	0.0012	0.0264	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0275	0.9837	1
Echinococcus multilocularis	geminin	0.02	0.7099	0.7216
Brugia malayi	Protein kinase domain containing protein	0.0275	0.9837	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0444	0.0444
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0215	0.0219
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0215	0.0219
Toxoplasma gondii	histone lysine methyltransferase SET1	0.006	0.2002	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0215	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0215	0.0219
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0215	0.0215
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0215	0.0215
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.1818	0.1848
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.1182	0.1201
Schistosoma mansoni	cpg binding protein	0.0034	0.1032	0.1032
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0215	0.0219
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0444	0.0451
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.007	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0215	0.0219
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0215	0.0219
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.007	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0215	0.0219
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.007	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1182	0.1201
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0215	0.0219
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0444	0.0451
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0215	0.0219
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0095	0.0095
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0215	0.0215
Leishmania major	hypothetical protein, conserved	0.0028	0.0824	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.007	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.007	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0215	0.0219
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0067	0.2264	0.2264
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0215	0.0219
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0215	0.0219
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0215	0.0215
Brugia malayi	hypothetical protein	0.0028	0.0824	0.0838
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0215	0.0215
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0023	0.0023
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0215	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1818	0.1848
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0215	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0215	0.0219
Schistosoma mansoni	hypothetical protein	0.0017	0.0444	0.0444
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0215	0.0219
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0444	0.0451
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0166	0.0169
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0215	0.0215
Brugia malayi	CXXC zinc finger family protein	0.0032	0.0966	0.0982
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0215	0.0219
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0444	0.0451
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.007	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0215	0.0219
Schistosoma mansoni	hypothetical protein	0.02	0.7099	0.7099
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1652	0.1652
Schistosoma mansoni	coup transcription factor	0.0011	0.0215	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0215	0.0219
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.007	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0215	0.0215
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0215	0.0219
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0095	0.0097
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0824	0.5
Onchocerca volvulus		0.0011	0.0215	0.2229
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0.0215	0.2229
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0095	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0215	0.0219
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0166	0.0169
Brugia malayi	nuclear hormone receptor	0.0011	0.0215	0.0219
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0215	0.0219
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0824	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.007	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0215	0.0219
Schistosoma mansoni	cpg binding protein	0.0034	0.1032	0.1032
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.0023	0.0023
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0215	0.0215
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0215	0.0215
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0444	0.0451
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.1818	0.1848
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0166	0.0169
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0215	0.0219
Brugia malayi	nuclear receptor RXR	0.0006	0.0023	0.0023
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.007	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0444	0.0451

Activities

No activities found for this compound.

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: CHEMBL1207437

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 1024809