TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 720.77 | Formula: C30H36N6O11S2
H donors: 4 H acceptors: 12 LogP: -3.12 Rotable bonds: 11
Rule of 5 violations (Lipinski): 3
SMILES: NC(c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C.CCOC(=O)c1nnn(c1)C[C@@]1(C)[C@H](C(=O)O)C2C(S1(=O)=O)CC2=O
InChi: 1S/C16H19N3O4S.C14H17N3O7S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-3-24-13(21)7-5-17(16-15-7)6-14(2)11(12(19)20)10-8(18)4-9(10)25(14,22)23/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5,9-11H,3-4,6H2,1-2H3,(H,19,20)/t9?,10-,11+,14-;9?,10?,11-,14-/m10/s1
InChiKey: DSQAMMLVAHOOMV-GDQDAIIMSA-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)	hypothetical protein	0.0012	0.0147	0.0147
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0011	0.0011
Leishmania major	p-glycoprotein	0.001	0.0011	0.5
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.001	0.0011	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0069	0.5587	0.5587
Echinococcus multilocularis	acetylcholinesterase	0.0069	0.5587	0.5587
Loa Loa (eye worm)	hypothetical protein	0.0069	0.5587	0.5587
Loa Loa (eye worm)	hypothetical protein	0.0016	0.051	0.051
Brugia malayi	galectin	0.0116	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0012	0.0147	0.0147
Schistosoma mansoni	hypothetical protein	0.0016	0.051	0.05
Brugia malayi	Carboxylesterase family protein	0.0012	0.0147	0.0137
Echinococcus granulosus	acetylcholinesterase	0.0069	0.5587	0.5587
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0012	0.0147	1
Brugia malayi	Galactoside-binding lectin family protein	0.0116	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0012	0.0147	0.0147
Plasmodium falciparum	multidrug resistance protein 1	0.001	0.0011	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0011	0.0011
Echinococcus granulosus	carboxylesterase 5A	0.0069	0.5587	0.5587
Trichomonas vaginalis	spcc417.12 protein, putative	0.0012	0.0147	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0011	0.0011
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0116	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.3681	0.3674
Brugia malayi	Carboxylesterase family protein	0.0069	0.5587	0.5582
Echinococcus multilocularis	carboxylesterase 5A	0.0069	0.5587	0.5587
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0011	0.0011
Loa Loa (eye worm)	galectin	0.0116	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.051	0.05
Brugia malayi	Carboxylesterase family protein	0.0012	0.0147	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0147	0.0147
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0012	0.0147	0.0137
Onchocerca volvulus		0.0012	0.0147	0.0137
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0011	0.0011
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0069	0.5587	0.5582
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0069	0.5587	0.5587
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0011	0.0011
Onchocerca volvulus		0.0012	0.0147	0.0137
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.051	0.051
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0011	0.0011
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.051	0.05
Echinococcus multilocularis	neuroligin	0.0012	0.0147	0.0147
Brugia malayi	Carboxylesterase family protein	0.0012	0.0147	0.0137
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0011
Brugia malayi	galectin	0.0116	1	1
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0116	1	1
Loa Loa (eye worm)	carboxylesterase	0.0012	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0034	0.2213	0.2213
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0012	0.0147	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.001	0.0011	0.0011
Echinococcus granulosus	GPCR family 2	0.0016	0.051	0.051
Entamoeba histolytica	P-glycoprotein-1	0.001	0.0011	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0011	0.0011
Echinococcus granulosus	BC026374 protein S09 family	0.0012	0.0147	0.0147
Schistosoma mansoni	galectin	0.0116	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0147	0.0147
Brugia malayi	Galactoside-binding lectin family protein	0.0116	1	1
Entamoeba histolytica	P-glycoprotein-5	0.001	0.0011	0.5
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.001	0.0011	0.5
Echinococcus granulosus	Galectin carbohydrate recognition domain	0.0116	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0011	0.0011
Brugia malayi	Carboxylesterase family protein	0.0069	0.5587	0.5582
Onchocerca volvulus	Galectin homolog	0.0116	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3681	0.3681
Onchocerca volvulus		0.0012	0.0147	0.0137
Schistosoma mansoni	BC026374 protein (S09 family)	0.0012	0.0147	0.0137
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0011	0.0011
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.051	0.051
Entamoeba histolytica	P-glycoprotein-2	0.001	0.0011	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.051	0.05
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0012	0.0147	0.0147
Entamoeba histolytica	P-glyco protein 6, putative	0.001	0.0011	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.001	0.0011	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0012	0.0147	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.001	0.0011	0.0011
Loa Loa (eye worm)	galectin	0.0116	1	1
Loa Loa (eye worm)	carboxylesterase	0.0069	0.5587	0.5587
Brugia malayi	hypothetical protein	0.0012	0.0147	0.0137
Echinococcus multilocularis	GPCR, family 2	0.0016	0.051	0.051
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0147	0.0147
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.001	0.0011	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0069	0.5587	0.5587
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.001	0.0011	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0012	0.0147	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0012	0.0147	0.0147
Entamoeba histolytica	P-glycoprotein-2	0.001	0.0011	0.5
Schistosoma mansoni	gliotactin	0.0012	0.0147	0.0137
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.051	0.051
Schistosoma mansoni	hypothetical protein	0.0016	0.051	0.05
Loa Loa (eye worm)	hypothetical protein	0.0116	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0147	0.0147
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.051	0.051
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0116	1	1
Echinococcus multilocularis	Galectin, carbohydrate recognition domain	0.0116	1	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.051	0.051
Onchocerca volvulus		0.0012	0.0147	0.0137
Schistosoma mansoni	hypothetical protein	0.0016	0.051	0.05
Mycobacterium ulcerans	carboxylesterase, LipT	0.0012	0.0147	0.5
Onchocerca volvulus		0.0012	0.0147	0.0137
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.3681	0.3681
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0011	0.0011
Plasmodium vivax	multidrug resistance protein 1, putative	0.001	0.0011	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.2213	0.2205
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0011
Loa Loa (eye worm)	carboxylesterase	0.0012	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0116	1	1
Echinococcus granulosus	neuroligin	0.0012	0.0147	0.0147
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.3681	0.3674
Entamoeba histolytica	P-glycoprotein-2, putative	0.001	0.0011	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0012	0.0147	0.0137
Echinococcus granulosus	acetylcholinesterase	0.0069	0.5587	0.5587
Schistosoma mansoni	acetylcholinesterase	0.0012	0.0147	0.0137
Schistosoma mansoni	hypothetical protein	0.0034	0.2213	0.2205
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0012	0.0147	0.0137
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0116	1	1
Brugia malayi	Carboxylesterase family protein	0.0012	0.0147	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0147	0.0147
Onchocerca volvulus	Galectin homolog	0.0116	1	1
Brugia malayi	Galactoside-binding lectin family protein	0.0116	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0012	0.0147	0.0137
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0012	0.0147	0.0147

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: CHEMBL1206616

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1014622