TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.562 | Formula: C22H30N4O5S
H donors: 1 H acceptors: 5 LogP: 0.51 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@H](CC(=O)N1CCC(CC1)c1nc(C)ccc1C(=O)N1CSCC1)NC(=O)C
InChi: 1S/C22H30N4O5S/c1-14-4-5-17(21(29)26-10-11-32-13-26)20(23-14)16-6-8-25(9-7-16)19(28)12-18(22(30)31-3)24-15(2)27/h4-5,16,18H,6-13H2,1-3H3,(H,24,27)/t18-/m0/s1
InChiKey: GJLSMLWYWOEVOR-SFHVURJKSA-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
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0008	0.0017
Brugia malayi	MH2 domain containing protein	0.0009	0.0008	0.0104
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.0077	0.0077
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0119	0.0119
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0119	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0077	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0119	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0008	0	0.5
Brugia malayi	MH1 domain containing protein	0.0009	0.0008	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0077	0.0957
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.1643	1	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0008	0.0017
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0119	0.025
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.0801	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.007	0.007
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0119	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0077	0.0077
Loa Loa (eye worm)	Smad1	0.0009	0.0008	0.0104
Echinococcus granulosus	Smad4	0.0009	0.0008	0.0017
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0008	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0077	0.0957
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0008	0.0017
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0119	0.0119
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0008	0.0104
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0788	0.4774	0.4774
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0119	0.149
Schistosoma mansoni	Smad4	0.0009	0.0008	0.0017
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0119	0.0119
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0119	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0119	0.0119
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0119	0.0119
Schistosoma mansoni	smad	0.0009	0.0008	0.0017
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0008	0	0.5
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0008	0.0017
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0077	0.0957
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0119	0.0119
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0119	0.0119
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0119	0.025
Echinococcus granulosus	microtubule associated protein 2	0.0804	0.4867	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0077	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0008	0.0017
Echinococcus multilocularis	smad	0.0009	0.0008	0.0017
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0119	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0077	0.0957
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0008	0.0017
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0077	1
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0788	0.4774	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0119	0.149
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0119	1
Onchocerca volvulus		0.0028	0.0119	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0119	0.149
Brugia malayi	MH2 domain containing protein	0.0139	0.0801	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.007	0.007
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0008	0.0017
Schistosoma mansoni	microtubule-associated protein tau	0.0804	0.4867	1
Brugia malayi	MH2 domain containing protein	0.0009	0.0008	0.0104
Trypanosoma brucei	beta lactamase	0.0788	0.4774	1
Echinococcus granulosus	smad	0.0009	0.0008	0.0017
Echinococcus multilocularis	microtubule associated protein 2	0.0804	0.4867	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.007	0.007
Brugia malayi	MH1 domain containing protein	0.0009	0.0008	0.0104
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0008	0.0017
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0119	0.149
Echinococcus multilocularis	Smad4	0.0009	0.0008	0.0017
Brugia malayi	Smad1	0.0009	0.0008	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0119	0.149
Mycobacterium ulcerans	lipoprotein LpqF	0.0788	0.4774	0.4774
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0119	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0119	0.149
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.0801	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0119	0.0119
Toxoplasma gondii	propionate-CoA ligase	0.0008	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.007	0.007
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0119	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0077	0.0957

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 879386