TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 184.666 | Formula: C9H13ClN2
H donors: 1 H acceptors: 0 LogP: 2.1 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCc1ccccc1Cl)N
InChi: 1S/C9H13ClN2/c1-12(11)7-6-8-4-2-3-5-9(8)10/h2-5H,6-7,11H2,1H3
InChiKey: PENHBQQQLAUKCW-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	amine oxidase, copper containing 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Cryptosporidium hominis	amiloride binding protein 1	Get druggable targets OG5_127171	All targets in OG5_127171
Echinococcus multilocularis	amiloride sensitive amine oxidase	Get druggable targets OG5_127171	All targets in OG5_127171
Schistosoma mansoni	copper/topaquinone oxidase	Get druggable targets OG5_127171	All targets in OG5_127171
Schistosoma japonicum	ko:K00276 copper amine oxidase [EC1.4.3.6], putative	Get druggable targets OG5_127171	All targets in OG5_127171
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_127171	All targets in OG5_127171
Echinococcus granulosus	amiloride sensitive amine oxidase	Get druggable targets OG5_127171	All targets in OG5_127171
Toxoplasma gondii	hypothetical protein	Get druggable targets OG5_127171	All targets in OG5_127171
Candida albicans	one of two likely peroxisomal copper amine oxidase genes	Get druggable targets OG5_127171	All targets in OG5_127171
Candida albicans	one of two likely peroxisomal copper amine oxidase genes	Get druggable targets OG5_127171	All targets in OG5_127171
Neospora caninum	hypothetical protein	Get druggable targets OG5_127171	All targets in OG5_127171
Candida albicans	one of two likely copper amine oxidase genes	Get druggable targets OG5_127171	All targets in OG5_127171
Schistosoma japonicum	IPR000269,Copper amine oxidase,domain-containing	Get druggable targets OG5_127171	All targets in OG5_127171
Cryptosporidium parvum	extracellular protein with a signal peptide sequence, MAM domain and a Cu amine oxidase domain	Get druggable targets OG5_127171	All targets in OG5_127171
Candida albicans	one of two likely copper amine oxidase genes	Get druggable targets OG5_127171	All targets in OG5_127171

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
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0718	1
Brugia malayi	hypothetical protein	0.0027	0.0718	0.1087
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0598	1
Echinococcus multilocularis	amiloride sensitive amine oxidase	0.0103	0.644	0.577
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.2699	0.4086
Entamoeba histolytica	hypothetical protein	0.0038	0.1584	0.1641
Echinococcus granulosus	amiloride sensitive amine oxidase	0.0103	0.644	0.577
Schistosoma mansoni	hypothetical protein	0.0044	0.1965	0.1009
Brugia malayi	Niemann-Pick C1 protein precursor	0.0105	0.6605	1
Echinococcus multilocularis	protein patched	0.0045	0.2088	0.0599
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0116	0.139
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0598	0.5
Schistosoma mansoni	hypothetical protein	0.0044	0.1965	0.1009
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0598	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0598	1
Schistosoma mansoni	hypothetical protein	0.0044	0.1965	0.1009
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2852	0.4216
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0598	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.015	1	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0116	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.1584	0.1641
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.3783	0.2613
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.2088	0.5
Leishmania major	hypothetical protein, conserved	0.0027	0.0718	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.1584	0.0288
Schistosoma mansoni	patched 1	0.0045	0.2088	0.124
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0598	0.0742
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.2088	0.0599
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0718	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.2699	0.4086
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.2088	0.0599
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0598	0.0905
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.3783	0.5652
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.3783	0.4441
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0598	0.0905
Echinococcus multilocularis	protein dispatched 1	0.0052	0.2567	0.1169
Entamoeba histolytica	hypothetical protein	0.0038	0.1584	0.1641
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0598	1
Loa Loa (eye worm)	RNA binding protein	0.0068	0.3783	0.5652
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.3783	0.4441
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0107	0.6727	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0718	0.5
Schistosoma mansoni	hypothetical protein	0.0038	0.1584	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0105	0.6605	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0598	1
Entamoeba histolytica	hypothetical protein	0.0038	0.1584	0.1641
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.1431	0.2167
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.3783	0.5728
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.3783	0.4441
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1431	0.2027
Brugia malayi	RNA binding protein	0.0068	0.3783	0.5728
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0598	0.5
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0105	0.6605	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.2699	0.398
Schistosoma mansoni	hypothetical protein	0.0103	0.644	0.9458
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2088	0.3039
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0718	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0598	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0718	0.0928
Onchocerca volvulus		0.0025	0.0598	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0598	0.0742
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0598	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0105	0.6605	0.5966
Schistosoma mansoni	copper/topaquinone oxidase	0.0103	0.644	0.9458
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.3783	0.5652
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0598	1
Brugia malayi	CHE-14 protein	0.0045	0.2088	0.3161
Echinococcus multilocularis	expressed conserved protein	0.0099	0.6125	0.5396
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.3783	0.4441
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0718	0.5
Brugia malayi	hypothetical protein	0.0038	0.1584	0.2398
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0718	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0598	0.0905
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0598	1
Schistosoma mansoni	hypothetical protein	0.0044	0.1965	0.1009
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2699	0.398
Echinococcus granulosus	Niemann Pick C1 protein	0.0105	0.6605	0.5966
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.2088	0.0599
Brugia malayi	TAR-binding protein	0.0068	0.3783	0.5728
Echinococcus granulosus	expressed conserved protein	0.0099	0.6125	0.5396
Toxoplasma gondii	hypothetical protein	0.0052	0.2606	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.2088	0.3039
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.3783	0.4441
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0598	0.0742
Echinococcus granulosus	tar DNA binding protein	0.0068	0.3783	0.2613

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.77	Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method	ChEMBL.	20690686

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: CHEMBL1240908

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 954564