TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.65 | Formula: C21H44N2O4S
H donors: 4 H acceptors: 4 LogP: 4.12 Rotable bonds: 15
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNS(=O)(=O)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NCCCC(C)C)O)O
InChi: 1S/C21H44N2O4S/c1-4-5-14-23-28(26,27)16-20(24)21(25)19(22-13-9-10-17(2)3)15-18-11-7-6-8-12-18/h17-25H,4-16H2,1-3H3/t19-,20-,21+/m0/s1
InChiKey: DXPCCBQTUUWERI-PCCBWWKXSA-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
Trypanosoma cruzi	small ubiquitin protein, putative	0.0036	0.0347	0.1539
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0031	0.0205	0.0912
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.011	0.2252	0.578
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.0933	0.3239
Loa Loa (eye worm)	hypothetical protein	0.003	0.018	0.0448
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.0933	0.4143
Brugia malayi	hypothetical protein	0.003	0.018	0.0448
Schistosoma mansoni	ubiquitin-like protein sumo/smt3-related	0.0036	0.0347	0.0889
Entamoeba histolytica	hypothetical protein	0.0043	0.0508	0.0508
Plasmodium falciparum	plasmepsin I	0.0059	0.0933	0.3239
Trichomonas vaginalis	flap endonuclease-1, putative	0.0031	0.0205	0.082
Loa Loa (eye worm)	SMO-1 protein	0.0036	0.0347	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0933	0.2324
Leishmania major	DNA polymerase eta, putative	0.0053	0.0776	0.3445
Leishmania major	hypothetical protein, conserved	0.003	0.018	0.0799
Plasmodium falciparum	plasmepsin VI	0.0059	0.0933	0.3239
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0583	0.1452
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.011	0.2252	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0583	0.1496
Echinococcus granulosus	Small ubiquitin modifier 2	0.0036	0.0347	0.1539
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0031	0.0205	0.0109
Giardia lamblia	DNA repair protein RAD52	0.0411	1	1
Schistosoma mansoni	DNA polymerase eta	0.0053	0.0776	0.1991
Schistosoma mansoni	hypothetical protein	0.0043	0.0508	0.1304
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0072	0.1267	0.4676
Giardia lamblia	Flap structure-specific endonuclease	0.0031	0.0205	0.0205
Echinococcus granulosus	flap endonuclease 1	0.0031	0.0205	0.0912
Echinococcus granulosus	dna polymerase eta	0.0053	0.0776	0.3445
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0508	0.1304
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0037	0.037	0.082
Entamoeba histolytica	ubiquitin like protein	0.0036	0.0347	0.0347
Loa Loa (eye worm)	flap endonuclease-1	0.0031	0.0205	0.0512
Giardia lamblia	Sentrin	0.0036	0.0347	0.0347
Trypanosoma cruzi	small ubiquitin protein, putative	0.0036	0.0347	0.1539
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.0933	0.3239
Trypanosoma cruzi	Glucose-6-phosphate dehydrogenase, putative	0.0035	0.0326	0.1448
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.012	0.2505	1
Brugia malayi	hypothetical protein	0.0179	0.4014	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0053	0.0776	0.1933
Trypanosoma cruzi	DNA polymerase eta, putative	0.0053	0.0776	0.3445
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.0933	0.3239
Echinococcus multilocularis	flap endonuclease 1	0.0031	0.0205	0.0912
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.012	0.2505	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0508	0.0508
Trypanosoma cruzi	DNA polymerase eta, putative	0.0037	0.037	0.1645
Entamoeba histolytica	hypothetical protein	0.0043	0.0508	0.0508
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.011	0.2252	1
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.011	0.2252	1
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0347	0.1383
Schistosoma mansoni	flap endonuclease-1	0.0028	0.0129	0.0332
Plasmodium falciparum	plasmepsin II	0.0059	0.0933	0.3239
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.3896	1
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.011	0.2252	0.5
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.0933	0.3239
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.012	0.2505	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.0933	0.2324
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.0933	0.4143
Echinococcus multilocularis	dna polymerase eta	0.0053	0.0776	0.3445
Brugia malayi	Ubiquitin-like protein SMT3	0.0036	0.0347	0.0863
Entamoeba histolytica	hypothetical protein	0.0043	0.0508	0.0508
Plasmodium falciparum	small ubiquitin-related modifier	0.0036	0.0347	0.0717
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0583	0.2587
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0583	0.1496
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.011	0.2252	1
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.012	0.2505	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.0933	0.3725
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.018	0.0799
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.011	0.2252	1
Plasmodium vivax	small ubiquitin-related modifier, putative	0.0036	0.0347	0.0717
Leishmania major	small ubiquitin protein, putative	0.0036	0.0347	0.1539
Mycobacterium tuberculosis	Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD)	0.0038	0.0397	1
Onchocerca volvulus		0.0179	0.4014	0.5
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.012	0.2505	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0508	0.2255
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.018	0.0799
Plasmodium falciparum	flap endonuclease 1	0.0031	0.0205	0.0109
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0037	0.0353	0.1569
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0583	0.2587
Plasmodium falciparum	plasmepsin IV	0.0059	0.0933	0.3239
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0508	0.2255
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0072	0.1267	0.5626
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.012	0.2505	1
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.011	0.2252	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.018	0.0799
Echinococcus multilocularis	Small ubiquitin modifier 2	0.0036	0.0347	0.1539
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.012	0.2505	0.2505
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.011	0.2252	0.561
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0583	0.1496
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.011	0.2252	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0583	0.1452
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0583	0.2587
Toxoplasma gondii	small ubiquitin family modifier, putative	0.0036	0.0347	0.0717
Leishmania major	DNA polymerase eta, putative	0.0037	0.037	0.1645
Trypanosoma brucei	DNA polymerase eta, putative	0.0053	0.0776	0.3445
Entamoeba histolytica	Flap nuclease, putative	0.0031	0.0205	0.0205
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.3896	1
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0117	0.2425	0.2425
Loa Loa (eye worm)	hypothetical protein	0.0179	0.4014	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0583	0.2587
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0031	0.0205	0.0912
Entamoeba histolytica	hypothetical protein	0.0117	0.2425	0.2425
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0776	0.1933
Brugia malayi	Flap endonuclease-1	0.0031	0.0205	0.0512
Brugia malayi	hypothetical protein	0.0043	0.0508	0.1265
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0031	0.0205	0.0912
Trypanosoma brucei	small ubiquitin-related modifier	0.0036	0.0347	0.1539
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.0933	0.2395
Plasmodium vivax	flap endonuclease 1, putative	0.0031	0.0205	0.0109
Brugia malayi	glucose-6-phosphate dehydrogenase	0.011	0.2252	0.561

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 680000 nM	The compound was tested for its inhibitory activity against human renal renin at pH 7	ChEMBL.	No reference
IC50 (binding)	= 680000 nM	The compound was tested for its inhibitory activity against human renal renin at pH 7	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 152892