TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 245.274 | Formula: C14H15NO3
H donors: 1 H acceptors: 2 LogP: 1.89 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)cc(c(=O)o2)CN1CCCC1
InChi: 1S/C14H15NO3/c16-12-3-4-13-10(8-12)7-11(14(17)18-13)9-15-5-1-2-6-15/h3-4,7-8,16H,1-2,5-6,9H2
InChiKey: AXDCCEURLMEBTA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	monoamine oxidase A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	amine oxidase, flavin-containing family protein	monoamine oxidase A	527 aa	474 aa	22.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0176	0.474	0.8849
Entamoeba histolytica	hypothetical protein	0.0041	0.0836	0.5
Brugia malayi	MH2 domain containing protein	0.0139	0.3674	0.4404
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.179	1
Loa Loa (eye worm)	hypothetical protein	0.0176	0.474	0.5682
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0388	0.0466
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0025	0.0388	0.217
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0388	0.0466
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1198	0.6693
Trichomonas vaginalis	glucosylceramidase, putative	0.0301	0.8343	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.5357	0.6023
Schistosoma mansoni	transcription factor btf3	0.0041	0.0836	0.4669
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.5357	0.6023
Trichomonas vaginalis	glucosylceramidase, putative	0.0208	0.5664	0.6431
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.3674	0.4404
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.3674	0.4404
Trichomonas vaginalis	glucosylceramidase, putative	0.0301	0.8343	1
Echinococcus multilocularis		0.0025	0.0388	0.217
Echinococcus multilocularis	transcription factor btf3	0.0041	0.0836	0.4669
Trichomonas vaginalis	glucosylceramidase, putative	0.0301	0.8343	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1198	0.6693
Plasmodium falciparum	basic transcription factor 3b, putative	0.0041	0.0836	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.5357	0.6023
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1198	0.6693
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0388	0.0466
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1198	0.6693
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.5357	0.6023
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.179	0.2145
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.1198	0.1436
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0388	0.0466
Leishmania major	basic transcription factor 3a, putative	0.0041	0.0836	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.0025	0.0388	0.0466
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.179	1
Loa Loa (eye worm)	RNA binding protein	0.0074	0.179	0.2145
Trichomonas vaginalis	glucosylceramidase, putative	0.0301	0.8343	1
Trypanosoma cruzi	transcription factor btf3, putative	0.0041	0.0836	1
Schistosoma mansoni	amine oxidase	0.0025	0.0388	0.217
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0333	0.9272	1
Brugia malayi	hypothetical protein	0.0176	0.474	0.5682
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.179	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0025	0.0388	0.217
Brugia malayi	beta-NAC-like protein	0.0041	0.0836	0.1002
Onchocerca volvulus	Glucosylceramidase homolog	0.0198	0.5357	1
Brugia malayi	hypothetical protein	0.0025	0.0388	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0388	0.0466
Trypanosoma brucei	transcription factor BTF3, putative	0.0041	0.0836	0.5
Toxoplasma gondii	NAC domain-containing protein	0.0041	0.0836	1
Onchocerca volvulus		0.0025	0.0388	0.0725
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0025	0.0388	0.217
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0025	0.0388	0.217
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.1198	0.1436
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.5357	0.6023
Trypanosoma cruzi	transcription factor btf3, putative	0.0041	0.0836	1
Loa Loa (eye worm)	ICD-1 protein	0.0041	0.0836	0.1002
Echinococcus granulosus	tar DNA binding protein	0.0074	0.179	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0025	0.0388	0.217
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0301	0.8343	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.179	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.5357	0.6023
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0301	0.8343	1
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.179	0.2145
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0388	0.0466
Brugia malayi	TAR-binding protein	0.0074	0.179	0.2145
Entamoeba histolytica	transcription factor BTF3, putative	0.0041	0.0836	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1198	0.6693
Trichomonas vaginalis	glucosylceramidase, putative	0.0301	0.8343	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.179	0.2145
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1198	0.6693
Echinococcus granulosus	transcription factor btf3	0.0041	0.0836	0.4669
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1198	0.6693
Schistosoma mansoni	amine oxidase	0.0025	0.0388	0.217
Trichomonas vaginalis	glucosylceramidase, putative	0.0301	0.8343	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.179	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0025	0.0388	0.217
Brugia malayi	SWIRM domain containing protein	0.0025	0.0388	0.0466
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0025	0.0388	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.179	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.5357	0.6023
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0025	0.0388	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0208	0.5664	0.6431
Brugia malayi	RNA binding protein	0.0074	0.179	0.2145
Plasmodium vivax	basic transcription factor 3b, putative	0.0041	0.0836	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.46 uM	Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis	ChEMBL.	24393810
IC50 (binding)	> 100 uM	Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis	ChEMBL.	24393810

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: CHEMBL3113645

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1836375