TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 784.919 | Formula: C38H52N6O10S
H donors: 4 H acceptors: 9 LogP: 4.27 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(O2)nc2cc(OC)ccc2n1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.O
InChi: 1S/C38H50N6O9S.H2O/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47);1H2/t21-,22-,24-,29+,30-,31-,38-;/m1./s1
InChiKey: RXSARIJMSJWJLZ-CIAYNJNFSA-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
Toxoplasma gondii	hypothetical protein	0.0042	0.0303	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0042	0.0303	0.018
Brugia malayi	hypothetical protein	0.0039	0.026	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0303	0.0423
Brugia malayi	hypothetical protein	0.0042	0.0303	0.0436
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.003	0.0125	0.5
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.003	0.0125	0.5
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.003	0.0125	0.5
Brugia malayi	SWIRM domain containing protein	0.0079	0.0841	0.1209
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0042	0.0303	0.018
Schistosoma mansoni	semaphorin 5-related	0.0039	0.026	0.0428
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0042	0.0303	0.0436
Brugia malayi	hypothetical protein	0.0039	0.026	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0039	0.026	0.0362
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0246	0.327	0.4563
Schistosoma mansoni	sodium/chloride dependent transporter	0.0042	0.0303	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0752	0.1049
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0042	0.0303	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0073	0.0752	0.0641
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.003	0.0125	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0042	0.0303	0.0566
Brugia malayi	Sema domain containing protein	0.0039	0.026	0.0373
Echinococcus granulosus	serotonin transporter	0.0246	0.327	0.3184
Onchocerca volvulus		0.0093	0.1044	0.1306
Loa Loa (eye worm)	hypothetical protein	0.0039	0.026	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0246	0.327	0.4563
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0042	0.0303	0.0436
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0042	0.0303	0.0566
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0042	0.0303	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0303	0.0423
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0042	0.0303	0.0182
Brugia malayi	Sema domain containing protein	0.0039	0.026	0.0373
Leishmania major	eukaryotic initiation factor 4a, putative	0.003	0.0125	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0042	0.0303	0.0566
Brugia malayi	Serotonin receptor	0.0476	0.6601	0.9492
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0042	0.0303	0.0423
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.003	0.0125	0.5
Echinococcus multilocularis	conserved hypothetical protein	0.0703	0.9895	1
Schistosoma mansoni	hypothetical protein	0.0054	0.0481	0.1133
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0303	0.0423
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0303	0.0423
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0042	0.0303	0.0566
Echinococcus granulosus	sodium and chloride dependent glycine	0.0042	0.0303	0.018
Brugia malayi	Plexin repeat family protein	0.0093	0.1044	0.1502
Plasmodium falciparum	transporter, putative	0.0042	0.0303	1
Echinococcus granulosus	plexin a4	0.011	0.1291	0.1181
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0042	0.0303	0.5
Loa Loa (eye worm)	plexin A	0.011	0.1291	0.1802
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.003	0.0125	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0042	0.0303	0.0566
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0042	0.0303	0.0566
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0042	0.0303	0.0182
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0246	0.327	0.4702
Brugia malayi	plexin A	0.011	0.1291	0.1857
Loa Loa (eye worm)	hypothetical protein	0.0039	0.026	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0303	0.0423
Leishmania major	eukaryotic initiation factor 4a, putative	0.003	0.0125	0.5
Onchocerca volvulus		0.0246	0.327	0.4466
Onchocerca volvulus		0.0079	0.0841	0.1017
Loa Loa (eye worm)	serotonin transporter b	0.0246	0.327	0.4563
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0042	0.0303	1
Loa Loa (eye worm)	sema domain-containing protein	0.0039	0.026	0.0362
Treponema pallidum	sodium- and chloride- dependent transporter	0.0246	0.327	1
Onchocerca volvulus		0.0039	0.026	0.0191
Toxoplasma gondii	hypothetical protein	0.0042	0.0303	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.026	0.0362
Echinococcus multilocularis	plexin a4	0.011	0.1291	0.1194
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0303	0.0423
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0042	0.0303	0.0182
Echinococcus granulosus	sodium and chloride dependent glycine	0.0042	0.0303	0.018
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0073	0.0752	0.0635
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0042	0.0303	0.018
Loa Loa (eye worm)	hypothetical protein	0.0039	0.026	0.0362
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.003	0.0125	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0303	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0303	0.0423
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0042	0.0303	0.0182
Onchocerca volvulus		0.0042	0.0303	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0246	0.327	0.4563
Echinococcus granulosus	semaphorin 1A	0.0039	0.026	0.0136
Schistosoma mansoni	plexin	0.0093	0.1044	0.2924
Schistosoma mansoni	hypothetical protein	0.0039	0.026	0.0428
Loa Loa (eye worm)	norepinephrine transporter	0.0246	0.327	0.4563
Echinococcus multilocularis	semaphorin 5B	0.0039	0.026	0.0138
Onchocerca volvulus		0.0042	0.0303	0.0253
Loa Loa (eye worm)	hypothetical protein	0.003	0.0125	0.0174
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0042	0.0303	0.0182
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.003	0.0125	0.5
Schistosoma mansoni	hypothetical protein	0.0039	0.026	0.0428
Loa Loa (eye worm)	hypothetical protein	0.0246	0.327	0.4563
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0246	0.327	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0246	0.327	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.003	0.0125	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0841	0.1173
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0042	0.0303	0.0423
Echinococcus multilocularis	serotonin transporter	0.0246	0.327	0.3219
Onchocerca volvulus	CoRest homolog	0.0515	0.7166	1
Loa Loa (eye worm)	hypothetical protein	0.05	0.6954	0.9704
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0042	0.0303	0.0566
Brugia malayi	eukaryotic initiation factor 4A	0.003	0.0125	0.018
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0042	0.0303	1
Plasmodium vivax	amine transporter, putative	0.0042	0.0303	1
Onchocerca volvulus		0.0042	0.0303	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0752	0.1049
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0042	0.0303	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0515	0.7166	1
Loa Loa (eye worm)	sema domain-containing protein	0.0039	0.026	0.0362
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0073	0.0752	0.1993
Loa Loa (eye worm)	hypothetical protein	0.0093	0.1044	0.1458
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0042	0.0303	0.018
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0042	0.0303	0.0566
Echinococcus granulosus	semaphorin 5B	0.0039	0.026	0.0136
Echinococcus multilocularis	hypothetical protein	0.0039	0.026	0.0138
Schistosoma mansoni	plexin	0.0054	0.0481	0.1133
Brugia malayi	Myb-like DNA-binding domain containing protein	0.05	0.6954	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0042	0.0303	0.0436
Plasmodium falciparum	amino acid transporter, putative	0.0042	0.0303	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.026	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0481	0.0671
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0042	0.0303	0.0436

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: CHEMBL3039533

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 1815305