TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 276.338 | Formula: C13H20N6O
H donors: 0 H acceptors: 4 LogP: 1.47 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1onc(n1)CN1CCCC1Cn1cncn1
InChi: 1S/C13H20N6O/c1-2-4-13-16-12(17-20-13)8-18-6-3-5-11(18)7-19-10-14-9-15-19/h9-11H,2-8H2,1H3
InChiKey: LKHWJVNTDHHYER-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	acetyl-Coenzyme A synthetase 2	0.0193	0.2636	0.2636
Leishmania major	acetyl-CoA synthetase, putative	0.0193	0.2636	0.2636
Loa Loa (eye worm)	hypothetical protein	0.0657	1	1
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0193	0.2636	0.2636
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0657	1	1
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.0193	0.2636	0.2636
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0464	0.6939	0.6939
Trichomonas vaginalis	antibiotic synthetase, putative	0.0193	0.2636	1
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0193	0.2636	0.2636
Brugia malayi	AMP-binding enzyme family protein	0.0657	1	1
Mycobacterium ulcerans	O-succinylbenzoic acid--CoA ligase	0.0193	0.2636	0.2636
Leishmania major	4-coumarate:coa ligase-like protein	0.0657	1	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0193	0.2636	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0657	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0464	0.6939	0.6939
Plasmodium falciparum	acyl-CoA synthetase	0.0491	0.7364	1
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0193	0.2636	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0657	1	1
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0193	0.2636	0.3579
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.0193	0.2636	0.2636
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0193	0.2636	0.2636
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.0193	0.2636	0.2636
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0657	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0657	1	1
Onchocerca volvulus		0.0193	0.2636	0.2636
Loa Loa (eye worm)	hypothetical protein	0.0193	0.2636	0.2636
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0193	0.2636	0.2636
Loa Loa (eye worm)	hypothetical protein	0.0491	0.7364	0.7364
Mycobacterium ulcerans	acyl-CoA synthetase	0.0657	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0193	0.2636	0.2636
Loa Loa (eye worm)	hypothetical protein	0.0193	0.2636	0.2636
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0193	0.2636	0.2636
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0193	0.2636	0.2636
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0193	0.2636	1
Mycobacterium tuberculosis	PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0166	0.221	0.221
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0193	0.2636	1
Mycobacterium leprae	POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0193	0.2636	0.2636
Mycobacterium ulcerans	acyl-CoA synthetase	0.0193	0.2636	0.2636
Giardia lamblia	Long chain fatty acid CoA ligase 5	0.0027	0	0.5
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0193	0.2636	1
Toxoplasma gondii	propionate-CoA ligase	0.0193	0.2636	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0193	0.2636	0.2636
Mycobacterium ulcerans	hypothetical protein	0.0657	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0193	0.2636	0.2636
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0193	0.2636	0.3579
Loa Loa (eye worm)	hypothetical protein	0.0657	1	1
Giardia lamblia	Long chain fatty acid CoA ligase, putative	0.0027	0	0.5
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0193	0.2636	0.2636
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0657	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0193	0.2636	0.2636
Giardia lamblia	Hypothetical protein	0.0027	0	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0193	0.2636	0.2636
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0193	0.2636	1
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0193	0.2636	0.2636
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0491	0.7364	0.5
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0193	0.2636	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0193	0.2636	0.2636
Onchocerca volvulus		0.0193	0.2636	0.2636
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0193	0.2636	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0491	0.7364	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0193	0.2636	0.2636
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0657	1	1
Loa Loa (eye worm)	oxidoreductase	0.0193	0.2636	0.2636
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0464	0.6939	0.6939
Loa Loa (eye worm)	hypothetical protein	0.0491	0.7364	0.7364
Schistosoma mansoni	acetyl-CoA synthetase	0.0193	0.2636	1
Onchocerca volvulus		0.0193	0.2636	0.2636
Mycobacterium ulcerans	acyl-CoA synthetase	0.0193	0.2636	0.2636
Leishmania major	4-coumarate:coa ligase-like protein	0.0657	1	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0193	0.2636	0.2636
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0491	0.7364	0.7364
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0193	0.2636	0.2636
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0193	0.2636	0.2636
Giardia lamblia	Long chain fatty acid CoA ligase 5	0.0027	0	0.5
Leishmania major	acetyl-CoA synthetase, putative	0.0193	0.2636	0.2636
Mycobacterium leprae	Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase)	0.0193	0.2636	0.2636
Onchocerca volvulus		0.0193	0.2636	0.2636
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0193	0.2636	0.2636
Giardia lamblia	Long chain fatty acid CoA ligase 5	0.0027	0	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0193	0.2636	0.2636
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0193	0.2636	0.2636
Treponema pallidum	long-chain-fatty-acid--CoA ligase	0.0027	0	0.5
Mycobacterium ulcerans	acetyl-CoA synthetase	0.0193	0.2636	0.2636
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0193	0.2636	0.2636
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0193	0.2636	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0657	1	1
Mycobacterium leprae	POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE)	0.0193	0.2636	0.2636
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0657	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0464	0.6939	0.6939
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0657	1	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0193	0.2636	1
Loa Loa (eye worm)	hypothetical protein	0.0491	0.7364	0.7364
Mycobacterium ulcerans	acyl-CoA synthetase	0.0193	0.2636	0.2636
Giardia lamblia	Long chain fatty acid CoA ligase 5	0.0027	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0193	0.2636	0.2636
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0193	0.2636	0.2636
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0491	0.7364	0.7364
Giardia lamblia	Long chain fatty acid CoA ligase 4	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0491	0.7364	0.7364
Trichomonas vaginalis	antibiotic synthetase, putative	0.0193	0.2636	1
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0193	0.2636	0.2636
Loa Loa (eye worm)	hypothetical protein	0.0657	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0193	0.2636	0.2636
Mycobacterium ulcerans	acyl-CoA synthetase	0.0193	0.2636	0.2636
Entamoeba histolytica	acyl-coA synthetase, putative	0.0657	1	1
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.0193	0.2636	0.2636
Onchocerca volvulus		0.0657	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0657	1	1
Loa Loa (eye worm)	hypothetical protein	0.0491	0.7364	0.7364
Mycobacterium ulcerans	acyl-CoA synthetase	0.0657	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0193	0.2636	0.2636
Brugia malayi	AMP-binding enzyme family protein	0.0657	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0657	1	1

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: CHEMBL3492137

Bibliographic References

No literature references available for this target.

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Detailed information for compound 2066662