TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.412 | Formula: C21H23NO3
H donors: 0 H acceptors: 1 LogP: 2.95 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1COC2(CN1Cc1ccccc1)CC(C)(C)Oc1c2cccc1
InChi: 1S/C21H23NO3/c1-20(2)14-21(17-10-6-7-11-18(17)25-20)15-22(19(23)13-24-21)12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3
InChiKey: YRLHXNUPPMPZAP-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
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.3378	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.2215	0.6071
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.3378	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0008	0.058	0.0546
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.3378	1
Loa Loa (eye worm)	RNA binding protein	0.007	1	1
Loa Loa (eye worm)	TAR-binding protein	0.007	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0504	0.8691
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0609	0.0031
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.3378	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.3378	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0609	0.0031
Schistosoma mansoni	acetyl-CoA synthetase	0.0008	0.058	0.048
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.2376	0.6421
Loa Loa (eye worm)	hypothetical protein	0.0019	0.2376	0.1907
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0504	0.8691
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.3378	1
Schistosoma mansoni	cpg binding protein	0.0033	0.4488	0.443
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0504	0.8691
Onchocerca volvulus		0.0026	0.3378	0.7697
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0008	0.058	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0026	0.3378	0.297
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.3378	0.297
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.058	0.0546
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0504	0.8691
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.058	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0504	0.8691
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.2376	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.3378	1
Echinococcus granulosus	tar DNA binding protein	0.007	1	1
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0008	0.058	0.0546
Echinococcus multilocularis	cpg binding protein	0.0033	0.4488	0.4149
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.3378	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0504	0.8691
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0008	0.058	0.0546
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.3378	0.297
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.2215	0.6071
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.058	0.0546
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0504	0.8691
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0901	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0019	0.2376	0.1907
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0882	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0026	0.3378	0.297
Brugia malayi	RNA recognition motif domain containing protein	0.007	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.3378	1
Echinococcus multilocularis	tar DNA binding protein	0.007	1	1
Brugia malayi	CXXC zinc finger family protein	0.0032	0.4215	0.3859
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0008	0.058	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0026	0.3378	0.297
Trichomonas vaginalis	helicase, putative	0.0007	0.0504	0.8691
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.3378	0.297
Echinococcus granulosus	cpg binding protein	0.0033	0.4488	0.4149
Loa Loa (eye worm)	hypothetical protein	0.0019	0.2376	0.1907
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0609	0.0509
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.3378	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0504	0.8691
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0504	0.8691
Onchocerca volvulus		0.0032	0.4215	1
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0008	0.058	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0504	0.8691
Mycobacterium ulcerans	hypothetical protein	0.0026	0.3378	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.058	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.3378	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.2215	0.6071
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0504	0.8691
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.4215	0.3859
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0609	0.0031
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0504	0.8691
Schistosoma mansoni	cpg binding protein	0.0033	0.4488	0.443
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.2215	0.6071
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0.058	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.3378	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0.058	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0504	0.8691
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.2376	1
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0008	0.058	0.0546
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.3378	1
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.058	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0504	0.8691
Schistosoma mansoni	cpg binding protein	0.0032	0.4215	0.4154
Brugia malayi	TAR-binding protein	0.007	1	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0901	0.0341
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0504	0.8691
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.2376	0.5
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0008	0.058	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.058	0.0546
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.058	0.0546
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.2376	0.6617
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0504	0.8691
Loa Loa (eye worm)	hypothetical protein	0.0019	0.2376	0.1907
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0609	0.0031
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.058	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.006	0.8507	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.058	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.3378	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.3378	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0067	0.9594	0.959
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.3378	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.3378	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0504	0.8691
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0901	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0019	0.2376	0.1907

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: CHEMBL518231

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1013980