TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.528 | Formula: C23H34N2O3
H donors: 2 H acceptors: 3 LogP: 5.8 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCC#Cc1cn(C2C=CC(C2)O)c(=O)[nH]c1=O
InChi: 1S/C23H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-18-25(23(28)24-22(19)27)20-15-16-21(26)17-20/h15-16,18,20-21,26H,2-12,17H2,1H3,(H,24,27,28)
InChiKey: MIGMCVCWUIUFDA-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	Pre-SET motif family protein	0.0035	0.061	0.061
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.009	0.1879	0.1879
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0286	0.0286
Echinococcus granulosus	neuroligin	0.009	0.1879	0.1879
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0286	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.009	0.1879	0.1879
Schistosoma mansoni	ferritin	0.001	0.004	0.004
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0286	0.0286
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0446	0.0875
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.061	0.061
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0446	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.009	0.1879	0.1879
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0446	0.0875
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.001	0.004	0.5
Brugia malayi	Carboxylesterase family protein	0.009	0.1879	0.1879
Onchocerca volvulus		0.0275	0.6124	1
Schistosoma mansoni	ferritin light chain	0.001	0.004	0.004
Brugia malayi	Carboxylesterase family protein	0.009	0.1879	0.1879
Onchocerca volvulus		0.009	0.1879	0.3069
Echinococcus multilocularis	ferritin	0.001	0.004	0.004
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0446	0.0446
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.009	0.1879	0.3069
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0446	0.0875
Onchocerca volvulus		0.009	0.1879	0.3069
Echinococcus granulosus	acetylcholinesterase	0.0445	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0446	0.0875
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0446	0.0875
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.009	0.1879	0.1879
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.061	0.061
Brugia malayi	hypothetical protein	0.009	0.1879	0.1879
Loa Loa (eye worm)	hypothetical protein	0.0035	0.061	0.061
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.061	0.061
Loa Loa (eye worm)	hypothetical protein	0.009	0.1879	0.1879
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0445	1	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0286	0.5
Loa Loa (eye worm)	hypothetical protein	0.009	0.1879	0.1879
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0242	0.5358	0.5358
Schistosoma mansoni	ferritin	0.001	0.004	0.004
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.009	0.1879	0.1879
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0446	0.0875
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0446	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.1879	0.1879
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.0286	0.0562
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.061	0.061
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0261	0.0512
Loa Loa (eye worm)	hypothetical protein	0.009	0.1879	0.1879
Brugia malayi	Carboxylesterase family protein	0.009	0.1879	0.1879
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0446	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Onchocerca volvulus		0.009	0.1879	0.3069
Echinococcus multilocularis	acetylcholinesterase	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0446	0.0446
Schistosoma mansoni	ferritin light chain	0.001	0.004	0.004
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.009	0.1879	0.1879
Schistosoma mansoni	acetylcholinesterase	0.009	0.1879	0.1879
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0446	1
Echinococcus multilocularis	carboxylesterase 5A	0.0445	1	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0446	0.0875
Echinococcus granulosus	ferritin	0.001	0.004	0.004
Loa Loa (eye worm)	hypothetical protein	0.009	0.1879	0.1879
Trichomonas vaginalis	spcc417.12 protein, putative	0.009	0.1879	0.3069
Schistosoma mansoni	ferritin	0.001	0.004	0.004
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.001	0.004	0.0079
Loa Loa (eye worm)	carboxylesterase	0.009	0.1879	0.1879
Onchocerca volvulus		0.0028	0.0446	0.0728
Schistosoma mansoni	neuroligin 3 (S09 family)	0.009	0.1879	0.1879
Echinococcus granulosus	expressed protein	0.001	0.004	0.004
Schistosoma mansoni	apoferritin-2	0.001	0.004	0.004
Trichomonas vaginalis	set domain proteins, putative	0.0275	0.6124	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0446	1
Schistosoma mansoni	gliotactin	0.009	0.1879	0.1879
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.001	0.004	0.0079
Brugia malayi	Carboxylesterase family protein	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0286	0.0286
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.009	0.1879	0.1879
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0446	0.0875
Loa Loa (eye worm)	carboxylesterase	0.009	0.1879	0.1879
Onchocerca volvulus		0.0035	0.061	0.0996
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.001	0.004	0.0906
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0446	0.0875
Echinococcus multilocularis	expressed protein	0.001	0.004	0.004
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0446	0.0875
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0446	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.061	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0231	0.5095	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0231	0.5095	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0446	0.0446
Echinococcus granulosus	carboxylesterase 5A	0.0445	1	1
Mycobacterium ulcerans	bacterioferritin BfrA	0.001	0.004	0.0079
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.061	0.061
Brugia malayi	Carboxylesterase family protein	0.009	0.1879	0.1879
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0286	0.4698
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.058	0.058
Schistosoma mansoni	ferritin	0.001	0.004	0.004
Echinococcus multilocularis	BC026374 protein (S09 family)	0.009	0.1879	0.1879
Onchocerca volvulus		0.009	0.1879	0.3069
Onchocerca volvulus		0.009	0.1879	0.3069
Loa Loa (eye worm)	hypothetical protein	0.009	0.1879	0.1879
Loa Loa (eye worm)	carboxylesterase	0.0445	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0261	0.0512
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.009	0.1879	0.3688
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0286	0.0562
Echinococcus multilocularis	neuroligin	0.009	0.1879	0.1879
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0286	0.0286
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0446	1
Echinococcus granulosus	BC026374 protein S09 family	0.009	0.1879	0.1879
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.061	0.061
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0446	0.0446
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0261	0.0512
Trichomonas vaginalis	ferritin, putative	0.001	0.004	0.0066
Loa Loa (eye worm)	acetylcholinesterase 1	0.0445	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.009	0.1879	0.3688
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0446	0.0446
Mycobacterium ulcerans	bacterioferritin BfrB	0.001	0.004	0.0079
Echinococcus multilocularis	acetylcholinesterase	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0286	0.0286
Treponema pallidum	bacterioferrin (TpF1)	0.001	0.004	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0261	0.0512
Echinococcus granulosus	para nitrobenzyl esterase	0.009	0.1879	0.1879
Schistosoma mansoni	apoferritin-2	0.001	0.004	0.004
Plasmodium vivax	SET domain protein, putative	0.0035	0.061	1
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0008	0	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.061	0.061
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0446	0.0446
Echinococcus multilocularis	para nitrobenzyl esterase	0.009	0.1879	0.1879
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0446	1
Echinococcus granulosus	acetylcholinesterase	0.0445	1	1
Brugia malayi	Pre-SET motif family protein	0.0242	0.5358	0.5358

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 99 %	Antibacterial activity against multidrug-resistant Mycobacterium tuberculosis MS-115 under anaerobic condition assessed as growth inhibition at 10 ug/ml by BACTEC method	ChEMBL.	23062712

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: CHEMBL2160156

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1717274