TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 891.206 | Formula: C44H82N4O12S
H donors: 7 H acceptors: 6 LogP: 2.91 Rotable bonds: 14
Rule of 5 violations (Lipinski): 3
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)CCCNC(=S)NC1CC1)C)(C)O
InChi: 1S/C44H82N4O12S/c1-14-32-44(10,54)36(50)28(6)48(19-15-18-45-41(61)46-30-16-17-30)23-24(2)21-42(8,53)38(60-40-34(49)31(47(11)12)20-25(3)56-40)26(4)35(27(5)39(52)58-32)59-33-22-43(9,55-13)37(51)29(7)57-33/h24-38,40,49-51,53-54H,14-23H2,1-13H3,(H2,45,46,61)/t24-,25-,26+,27-,28-,29+,31+,32-,33+,34-,35+,36-,37+,38-,40+,42-,43-,44-/m1/s1
InChiKey: HCQMGUXAECIUBV-BGCCDQLPSA-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	cytochrome b	0.0128	0.2617	0.7049
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Onchocerca volvulus	Dual oxidase homolog	0.0177	0.3712	0.9809
Loa Loa (eye worm)	animal heme peroxidase	0.0177	0.3712	0.9809
Plasmodium vivax	cytochrome b	0.0128	0.2617	0.5
Toxoplasma gondii	apocytochrome b, putative	0.0128	0.2617	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0813	0.0813
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1261	0.3397
Schistosoma mansoni	hypothetical protein	0.0034	0.0555	0.1496
Onchocerca volvulus	Peroxidase homolog	0.0177	0.3712	0.9809
Plasmodium falciparum	cytochrome b	0.0128	0.2617	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0813	0.0813
Onchocerca volvulus	Chorion peroxidase homolog	0.0177	0.3712	0.9809
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0152	0.0152
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0813	0.2189
Schistosoma mansoni	hypothetical protein	0.0016	0.0152	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0555	0.1468
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Onchocerca volvulus		0.0177	0.3712	0.9809
Echinococcus granulosus	tar DNA binding protein	0.0066	0.1261	0.1261
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0152	0.0152
Brugia malayi	cytochrome b	0.0128	0.2617	0.6914
Schistosoma mansoni	hypothetical protein	0.0016	0.0152	0.0409
Echinococcus multilocularis	peroxidasin	0.0177	0.3712	0.3712
Loa Loa (eye worm)	animal heme peroxidase	0.0177	0.3712	0.9809
Loa Loa (eye worm)	cytochrome b	0.0128	0.2617	0.6914
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0813	0.2189
Brugia malayi	Animal haem peroxidase family protein	0.0177	0.3712	0.9809
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Schistosoma mansoni	hypothetical protein	0.0016	0.0152	0.0409
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0181	0.3784	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0152	0.0401
Brugia malayi	Animal haem peroxidase family protein	0.0177	0.3712	0.9809
Loa Loa (eye worm)	hypothetical protein	0.005	0.0903	0.2387
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.1261	0.3332
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0813	0.0813
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.1261	0.3332
Loa Loa (eye worm)	animal heme peroxidase	0.0177	0.3712	0.9809
Brugia malayi	N-terminal motif family protein	0.0181	0.3784	1
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1261	0.3397
Brugia malayi	Animal haem peroxidase family protein	0.0177	0.3712	0.9809
Loa Loa (eye worm)	animal heme peroxidase	0.0177	0.3712	0.9809
Schistosoma mansoni	peroxidasin	0.0177	0.3712	1
Echinococcus granulosus	peroxidasin	0.0177	0.3712	0.3712
Echinococcus granulosus	cytochrome B	0.0128	0.2617	0.2617
Brugia malayi	Animal haem peroxidase family protein	0.0177	0.3712	0.9809
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0152	0.0152
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0903	0.2387
Brugia malayi	hypothetical protein	0.0177	0.3712	0.9809
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0813	0.0813
Onchocerca volvulus	Peroxidasin homolog	0.0177	0.3712	0.9809
Brugia malayi	RNA binding protein	0.0066	0.1261	0.3332
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0152	0.0401
Schistosoma mansoni	peroxidasin	0.0177	0.3712	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0152	0.0409
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0555	0.1468
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0152	0.0401
Brugia malayi	Blistered cuticle protein 3	0.0177	0.3712	0.9809
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1261	0.3397
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0813	0.2189
Onchocerca volvulus		0.0177	0.3712	0.9809
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0813	0.2147
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Wolbachia endosymbiont of Brugia malayi	cytochrome b subunit of the bc complex	0.0128	0.2617	0.5
Schistosoma mansoni	cytochrome b	0.0128	0.2617	0.7049
Loa Loa (eye worm)	blistered cuticle protein 3	0.0177	0.3712	0.9809
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0903	0.2387
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1261	0.3397
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Brugia malayi	Animal haem peroxidase family protein	0.0177	0.3712	0.9809
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0813	0.2147
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Onchocerca volvulus	Peroxidasin homolog	0.0177	0.3712	0.9809
Echinococcus granulosus	GPCR family 2	0.0016	0.0152	0.0152
Toxoplasma gondii	cytochrome b	0.0128	0.2617	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0903	0.2387
Onchocerca volvulus		0.0177	0.3712	0.9809
Brugia malayi	Peroxidasin	0.0177	0.3712	0.9809
Loa Loa (eye worm)	hypothetical protein	0.0181	0.3784	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1261	0.3397
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0152	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0152	0.0152
Onchocerca volvulus	Peroxidase homolog	0.0177	0.3712	0.9809
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.1261	0.1261
Brugia malayi	TAR-binding protein	0.0066	0.1261	0.3332
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.1261	0.3332
Loa Loa (eye worm)	RNA binding protein	0.0066	0.1261	0.3332
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3712	0.9809

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 679.1 nM	Antimalarial activity against chloroquine-,pyrimethamine-resistant Plasmodium falciparum W2 assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by microtiter plate scintillation counting	ChEMBL.	21316974
IC50 (functional)	= 971.6 nM	Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by microtiter plate scintillation counting	ChEMBL.	21316974
IC50 (functional)	= 3721.9 nM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by microtiter plate scintillation counting	ChEMBL.	21316974

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	21316974

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: CHEMBL1682721

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1505354