TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 616.707 | Formula: C33H40N6O6
H donors: 2 H acceptors: 7 LogP: 6.27 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)OC(OC(=O)OC1CCCCC1)C)C(O)(C)C
InChi: 1S/C33H40N6O6/c1-5-11-27-34-29(33(3,4)42)28(31(40)43-21(2)44-32(41)45-24-12-7-6-8-13-24)39(27)20-22-16-18-23(19-17-22)25-14-9-10-15-26(25)30-35-37-38-36-30/h9-10,14-19,21,24,42H,5-8,11-13,20H2,1-4H3,(H,35,36,37,38)
InChiKey: DGSVWHMOQKIGBQ-UHFFFAOYSA-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
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0115	0.0246	0.0225
Trichomonas vaginalis	chromobox protein, putative	0.0064	0.0101	0.0079
Toxoplasma gondii	peptidase c13 family protein	0.0825	0.226	1
Echinococcus multilocularis	chromobox protein 1	0.0064	0.0101	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0022	0.0022
Loa Loa (eye worm)	peptidase C13 family protein	0.3556	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.0039	0.0015
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0036	0.0022	0.0022
Brugia malayi	GPI-anchor transamidase	0.0825	0.226	0.2243
Echinococcus multilocularis	peptidase Clp (S14 family)	0.004	0.0035	0.0051
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0825	0.226	0.2243
Giardia lamblia	GPI-anchor transamidase, putative	0.0825	0.226	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0062	0.0095	0.5
Echinococcus granulosus	geminin	0.0545	0.1465	0.6446
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0062	0.0095	0.0288
Schistosoma mansoni	family C13 non-peptidase homologue (C13 family)	0.3556	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0039	0.0031	0.0034
Schistosoma mansoni	peptidase Clp (S14 family)	0.0062	0.0095	0.0072
Schistosoma mansoni	chromobox protein	0.0064	0.0101	0.0077
Brugia malayi	hypothetical protein	0.0464	0.1236	0.1217
Loa Loa (eye worm)	hypothetical protein	0.0464	0.1236	0.1236
Echinococcus multilocularis	geminin	0.0545	0.1465	0.6446
Plasmodium falciparum	GPI-anchor transamidase, putative	0.0825	0.226	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0042	0.0039	0.0068
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0062	0.0095	0.032
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0039	0.0031	0.0008
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0042	0.0039	0.0068
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0042	0.0039	0.0039
Trichomonas vaginalis	chromobox protein, putative	0.0064	0.0101	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0095	0.0095
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.004	0.0035	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0036	0.0024	0.0002
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0115	0.0246	0.0246
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0062	0.0095	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0062	0.0095	0.0288
Echinococcus multilocularis	GPI anchor transamidase	0.0825	0.226	1
Echinococcus granulosus	chromobox protein 1	0.0064	0.0101	0.0345
Schistosoma mansoni	hypothetical protein	0.0545	0.1465	0.1445
Trypanosoma cruzi	PAB1-binding protein , putative	0.0061	0.0094	0.0283
Schistosoma mansoni	glycosylphosphatidylinositol:protein transamidase (C13 family)	0.0825	0.226	0.2241
Schistosoma mansoni	hypothetical protein	0.0545	0.1465	0.1445
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0039	0.0031	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0094	0.0094
Onchocerca volvulus	Legumain homolog	0.3556	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0042	0.0039	0.0017
Schistosoma mansoni	hypothetical protein	0.0078	0.0143	0.012
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0039	0.0031	0.0034
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0062	0.0095	0.0288
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0039	0.0031	0.0034
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0062	0.0095	0.032
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0062	0.0095	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0038	0.0029	0.0008
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0039	0.0031	0.0034
Plasmodium falciparum	ataxin-2 like protein, putative	0.0061	0.0094	0.0283
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0036	0.0024	0.0024
Toxoplasma gondii	LsmAD domain-containing protein	0.0061	0.0094	0.0283
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0042	0.0039	0.0068
Leishmania major	hypothetical protein, conserved	0.0061	0.0094	0.0283
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0115	0.0246	0.0225
Trichomonas vaginalis	chromobox protein, putative	0.0038	0.0029	0.0008
Echinococcus granulosus	chromobox protein 1	0.0064	0.0101	0.0345
Loa Loa (eye worm)	transcription factor SMAD2	0.0384	0.1009	0.1009
Schistosoma mansoni	hypothetical protein	0.2731	0.7661	0.7656
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0062	0.0095	0.5
Entamoeba histolytica	GPI-anchor transamidase, putative	0.0825	0.226	0.5
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0246	0.0246
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0062	0.0095	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0024	0.0024
Echinococcus granulosus	peptidase Clp S14 family	0.004	0.0035	0.0051
Brugia malayi	latrophilin 2 splice variant baaae	0.0078	0.0143	0.0122
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0029	0.0029
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0062	0.0095	0.0288
Plasmodium vivax	GPI-anchor transamidase, putative	0.0825	0.226	1
Brugia malayi	Heterochromatin protein 1	0.0064	0.0101	0.0079
Trypanosoma brucei	PAB1-binding protein , putative	0.0061	0.0094	0.0283
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.0039	0.0015
Plasmodium vivax	ataxin-2 like protein, putative	0.0061	0.0094	0.0283
Echinococcus multilocularis	chromobox protein 1	0.0064	0.0101	0.0345
Echinococcus multilocularis	isocitrate dehydrogenase	0.0039	0.0031	0.0034
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.0039	0.0015
Leishmania major	GPI-anchor transamidase subunit 8 (GPI8), putative	0.0825	0.226	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0061	0.0094	0.0283
Brugia malayi	Latrophilin receptor protein 2	0.0036	0.0024	0.0002
Schistosoma mansoni	chromobox protein	0.0064	0.0101	0.0077
Loa Loa (eye worm)	MH2 domain-containing protein	0.0384	0.1009	0.1009
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.3556	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0061	0.0094	0.0283
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0039	0.0031	0.0031
Loa Loa (eye worm)	heterochromatin protein 1	0.0064	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0825	0.226	0.226
Brugia malayi	Probable ClpP-like protease	0.0062	0.0095	0.0074
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0825	0.226	0.2243
Onchocerca volvulus		0.0464	0.1236	0.1236
Trypanosoma brucei	GPI-anchor transamidase subunit 8 (GPI8)	0.0825	0.226	1
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.3556	1	1
Echinococcus granulosus	GPI anchor transamidase	0.0825	0.226	1
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.3556	1	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0062	0.0095	0.5
Brugia malayi	hypothetical protein	0.0061	0.0094	0.0073
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0042	0.0039	0.0068
Schistosoma mansoni	hemoglobinase (C13 family)	0.3556	1	1
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.3556	1	1
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.3556	1	1
Brugia malayi	Isocitrate dehydrogenase	0.0039	0.0031	0.001
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.3556	1	1
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.3556	1	1
Trichomonas vaginalis	Clan CD, family C13, legumain-like cysteine peptidase	0.0825	0.226	0.2243
Schistosoma mansoni	hemoglobinase (C13 family)	0.3556	1	1
Brugia malayi	hypothetical protein	0.0039	0.0033	0.0011
Brugia malayi	isocitrate dehydrogenase	0.0039	0.0031	0.001
Trypanosoma cruzi	cysteine peptidase, Clan CD, family C13, putative	0.0825	0.226	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.004	0.0035	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0143	0.0143
Brugia malayi	MH2 domain containing protein	0.0384	0.1009	0.0989
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0062	0.0095	0.5

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: CHEMBL2338104

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1734686