TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 314.342 | Formula: C15H18N6O2
H donors: 1 H acceptors: 4 LogP: 0.81 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cn1c(NCCc2ccccn2)nc2c1c(=O)n(c(=O)n2C)C
InChi: 1S/C15H18N6O2/c1-19-11-12(20(2)15(23)21(3)13(11)22)18-14(19)17-9-7-10-6-4-5-8-16-10/h4-6,8H,7,9H2,1-3H3,(H,17,18)
InChiKey: CGCZBTMVCJBVGK-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 B	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 B	520 aa	462 aa	19.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0333	0.0316	0.5
Entamoeba histolytica	p21-activated kinase	0.0619	0.2353	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0359	0.0496	0.5
Schistosoma mansoni	tyrosine kinase	0.033	0.0294	0.1251
Entamoeba histolytica	protein kinase, putative	0.0338	0.0347	0.0257
Brugia malayi	P21-Rho-binding domain containing protein	0.033	0.0294	0.0294
Trichomonas vaginalis	STE family protein kinase	0.0619	0.2353	1
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	0.1693	1	1
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.0619	0.2353	0.28
Entamoeba histolytica	protein kinase, putative	0.0338	0.0347	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0612	0.23	0.23
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.1363	0.7647	1
Trichomonas vaginalis	STE family protein kinase	0.0619	0.2353	1
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.1363	0.7647	1
Brugia malayi	Protein kinase domain	0.0619	0.2353	0.2353
Giardia lamblia	Kinase, STE STE20	0.0619	0.2353	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.033	0.0294	0.1251
Echinococcus multilocularis	PAK box P21 Rho binding	0.0338	0.0347	0.0072
Loa Loa (eye worm)	P21-Rho-binding domain-containing protein	0.033	0.0294	0.0294
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0619	0.2353	0.28
Brugia malayi	WH1 domain containing protein	0.033	0.0294	0.0294
Trichomonas vaginalis	conserved hypothetical protein	0.0612	0.23	0.9775
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0619	0.2353	0.28
Schistosoma mansoni	protein kinase	0.0619	0.2353	1
Entamoeba histolytica	protein kinase, putative	0.0338	0.0347	0.0257
Trypanosoma cruzi	p21-activated kinase 3, putative	0.0289	0	0.5
Trichomonas vaginalis	STE family protein kinase	0.0619	0.2353	1
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	0.0289	0	0.5
Schistosoma mansoni	protein kinase	0.0619	0.2353	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0359	0.0496	0.5
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.0619	0.2353	0.28
Trichomonas vaginalis	STE family protein kinase	0.0619	0.2353	1
Trichomonas vaginalis	STE family protein kinase	0.0338	0.0347	0.1475
Schistosoma mansoni	hypothetical protein	0.033	0.0294	0.1251
Brugia malayi	P21-Rho-binding domain containing protein	0.033	0.0294	0.0294
Schistosoma mansoni	wiskott-aldrich syndrome protein	0.033	0.0294	0.1251
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0619	0.2353	0.28
Schistosoma mansoni	hypothetical protein	0.033	0.0294	0.1251
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0619	0.2353	0.28
Schistosoma mansoni	protein kinase	0.0338	0.0347	0.1475
Schistosoma mansoni	protein kinase	0.033	0.0294	0.1251
Schistosoma mansoni	hypothetical protein	0.033	0.0294	0.1251
Entamoeba histolytica	protein kinase, putative	0.0619	0.2353	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of human recombinant MAOA at 100 uM using kynuramine as substrate by fluorescence assay	ChEMBL.	22055712
IC50 (binding)	= 19.4 uM	Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay	ChEMBL.	22055712

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: CHEMBL1927680

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 1595885