TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 688.818 | Formula: C32H52N10O7
H donors: 6 H acceptors: 10 LogP: 0.8 Rotable bonds: 24
Rule of 5 violations (Lipinski): 3
SMILES: CCCC(C(=O)C(=O)NC(=O)CN)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCc1nn[nH]n1
InChi: 1S/C32H52N10O7/c1-6-10-21(28(45)31(48)36-24(44)15-33)34-30(47)27-20-12-9-11-19(20)16-42(27)32(49)26(18(4)5)37-29(46)25(17(2)3)35-23(43)14-8-7-13-22-38-40-41-39-22/h17-21,25-27H,6-16,33H2,1-5H3,(H,34,47)(H,35,43)(H,37,46)(H,36,44,48)(H,38,39,40,41)/t19?,20?,21?,25-,26-,27-/m0/s1
InChiKey: WDSMKEVKGIUMDF-AXRMTBJISA-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
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0191	0.1467	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0191	0.1467	0.1467
Echinococcus multilocularis	carboxylesterase 5A	0.1131	1	1
Echinococcus granulosus	acetylcholinesterase	0.1131	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0191	0.1467	0.1467
Onchocerca volvulus		0.0191	0.1467	1
Onchocerca volvulus		0.0058	0.0255	0.1741
Brugia malayi	Carboxylesterase family protein	0.0191	0.1467	0.1467
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0076	0.0419	1
Brugia malayi	hypothetical protein	0.0058	0.0255	0.0255
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0298	0.2437	0.2437
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0284	0.2308	0.2308
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0289	0.0289
Echinococcus granulosus	lipoxygenase domain containing protein	0.0058	0.0255	0.0255
Trichomonas vaginalis	spcc417.12 protein, putative	0.0191	0.1467	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0191	0.1467	0.1467
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0191	0.1467	0.1467
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0134	0.0134
Echinococcus multilocularis	neuroligin	0.0191	0.1467	0.1467
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0255	0.0255
Loa Loa (eye worm)	carboxylesterase	0.0191	0.1467	0.1467
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0289	0.0289
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0134	0.0134
Echinococcus multilocularis	snurportin 1	0.0298	0.2437	0.2437
Brugia malayi	Probable ClpP-like protease	0.0076	0.0419	0.0419
Echinococcus granulosus	neuroligin	0.0191	0.1467	0.1467
Schistosoma mansoni	lipoxygenase	0.018	0.1366	0.1366
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0076	0.0419	0.0419
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1131	1	1
Brugia malayi	hypothetical protein	0.0191	0.1467	0.1467
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0076	0.0419	1
Brugia malayi	Doublecortin family protein	0.0058	0.0255	0.0255
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0289	0.0289
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0289	0.0289
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0191	0.1467	0.1467
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0076	0.0419	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.0058	0.0255	0.6091
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0058	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.1131	1	1
Brugia malayi	Carboxylesterase family protein	0.0191	0.1467	0.1467
Loa Loa (eye worm)	acetylcholinesterase 1	0.1131	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0134	0.0134
Echinococcus granulosus	BC026374 protein S09 family	0.0191	0.1467	0.1467
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0058	0.0255	0.0255
Echinococcus multilocularis	acetylcholinesterase	0.1131	1	1
Onchocerca volvulus		0.0191	0.1467	1
Echinococcus granulosus	RUN	0.0058	0.0255	0.0255
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0134	0.0134
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0289	0.0289
Schistosoma mansoni	rab6-interacting	0.0058	0.0255	0.0255
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.005	0.0182	0.1243
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0289	0.0289
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0076	0.0419	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0289	0.0289
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.003	0	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0191	0.1467	0.1467
Loa Loa (eye worm)	carboxylesterase	0.0191	0.1467	0.1467
Brugia malayi	hypothetical protein	0.0058	0.0255	0.0255
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0289	0.0289
Loa Loa (eye worm)	doublecortin family protein	0.0058	0.0255	0.0255
Onchocerca volvulus		0.0191	0.1467	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0191	0.1467	0.1467
Mycobacterium ulcerans	carboxylesterase, LipT	0.0191	0.1467	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0191	0.1467	1
Loa Loa (eye worm)	hypothetical protein	0.0191	0.1467	0.1467
Echinococcus granulosus	acetylcholinesterase	0.1131	1	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0058	0.0255	0.0255
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0076	0.0419	0.5
Schistosoma mansoni	hypothetical protein	0.0298	0.2437	0.2437
Schistosoma mansoni	gliotactin	0.0191	0.1467	0.1467
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0191	0.1467	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0419	0.0419
Loa Loa (eye worm)	hypothetical protein	0.1131	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0289	0.0289
Schistosoma mansoni	loxhd1	0.0058	0.0255	0.0255
Echinococcus multilocularis	RUN	0.0058	0.0255	0.0255
Schistosoma mansoni	polycystin 1-related	0.0058	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0191	0.1467	0.1467
Schistosoma mansoni	rab6-interacting	0.0058	0.0255	0.0255
Echinococcus multilocularis	acetylcholinesterase	0.1131	1	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0284	0.2308	0.2308
Loa Loa (eye worm)	hypothetical protein	0.0191	0.1467	0.1467
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0191	0.1467	0.1467
Echinococcus granulosus	carboxylesterase 5A	0.1131	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0191	0.1467	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0289	0.0289
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0076	0.0419	1
Brugia malayi	RNA binding protein	0.0061	0.0289	0.0289
Brugia malayi	TAR-binding protein	0.0061	0.0289	0.0289
Brugia malayi	Carboxylesterase family protein	0.0191	0.1467	0.1467
Leishmania major	eukaryotic initiation factor 4a, putative	0.003	0	0.5
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.003	0	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.003	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0134	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0191	0.1467	0.1467
Brugia malayi	Carboxylesterase family protein	0.0191	0.1467	0.1467
Echinococcus granulosus	snurportin 1	0.0298	0.2437	0.2437
Echinococcus multilocularis	Polycystic kidney disease protein	0.0058	0.0255	0.0255
Echinococcus granulosus	lipoxygenase domain containing protein	0.0058	0.0255	0.0255
Onchocerca volvulus		0.0191	0.1467	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0076	0.0419	0.0419
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.003	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.1131	1	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0076	0.0419	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0076	0.0419	0.5
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0289	0.0289
Schistosoma mansoni	acetylcholinesterase	0.0191	0.1467	0.1467
Plasmodium falciparum	LCCL domain-containing protein	0.0058	0.0255	0.6091
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.005	0.0182	0.1243
Loa Loa (eye worm)	hypothetical protein	0.0191	0.1467	0.1467
Onchocerca volvulus		0.0058	0.0255	0.1741
Echinococcus granulosus	peptidase Clp S14 family	0.005	0.0182	0.0182
Brugia malayi	RNA, U transporter 1	0.0079	0.0453	0.0453
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0076	0.0419	0.0419
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0076	0.0419	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0191	0.1467	0.1467
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.003	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0191	0.1467	0.1467
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0134	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0191	0.1467	0.1467
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0134	0.0134
Onchocerca volvulus		0.0191	0.1467	1
Schistosoma mansoni	hypothetical protein	0.0058	0.0255	0.0255
Echinococcus multilocularis	peptidase Clp (S14 family)	0.005	0.0182	0.0182
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0134	0.0134
Brugia malayi	Carboxylesterase family protein	0.1131	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0134	0.0134
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0191	0.1467	0.1467
Schistosoma mansoni	lipoxygenase	0.0284	0.2308	0.2308

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	> 10 uM	Cytotoxic concentration of the compound against Huh-7 liver cell line	ChEMBL.	15261297
Ki (binding)	= 82 nM	Inhibitory potency against HCV NS3 protease	ChEMBL.	15261297
Selectivity (binding)	= 172	Selectivity for human neutrophil elastase	ChEMBL.	15261297

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: 406200

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 320922