TDR Targets

Basic information

Technical information

TDR Targets ID: 171722
Name: 1-isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl ]urea
MW: 307.346 | Formula: C18H17N3O2
H donors: 2 H acceptors: 2 LogP: 2.57 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CNC(=O)Nc1cccc2c1ccnc2
InChi: 1S/C18H17N3O2/c1-23-15-7-5-13(6-8-15)11-20-18(22)21-17-4-2-3-14-12-19-10-9-16(14)17/h2-10,12H,11H2,1H3,(H2,20,21,22)
InChiKey: CKGCGYOETJILON-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

1-(5-isoquinolyl)-3-[(4-methoxyphenyl)methyl]urea
1-(5-isoquinolyl)-3-p-anisyl-urea
1-(5-isoquinolyl)-3-(4-methoxybenzyl)urea

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	transient receptor potential cation channel, subfamily V, member 1	Starlite/ChEMBL	References

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
Trypanosoma brucei	hypothetical protein, conserved	0.0486	0.3438	1
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1366	1	1
Entamoeba histolytica	SPRY domain protein	0.0025	0	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0486	0.3438	0.3438
Schistosoma mansoni	hypothetical protein	0.1366	1	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.1366	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1366	1	1
Onchocerca volvulus		0.1366	1	1
Onchocerca volvulus		0.0486	0.3438	0.3438
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0025	0.000000015011	0.000000015011
Trypanosoma cruzi	hypothetical protein, conserved	0.0486	0.3438	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Schistosoma mansoni	brg-1 associated factor	0.1366	1	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1366	1	1
Schistosoma mansoni	mind bomb	0.0025	0.000000015011	0.000000015011
Brugia malayi	hypothetical protein	0.0025	0.000000015011	0.000000015011
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1366	1	1
Schistosoma mansoni	RNA binding protein	0.0486	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0486	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Trichomonas vaginalis	ion channel nompc, putative	0.0025	0.000000015011	0.000000015011
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0486	0.3438	0.3438
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0486	0.3438	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0486	0.3438	0.3438
Trichomonas vaginalis	ankyrin repeat domain protein, putative	0.0025	0.000000015011	0.000000015011
Trypanosoma cruzi	WLM domain containing protein, putative	0.0486	0.3438	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0025	0.000000015011	0.000000015011
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0486	0.3438	0.3438
Trichomonas vaginalis	ankyrin 2,3/unc44, putative	0.0025	0.000000015011	0.000000015011
Trypanosoma cruzi	hypothetical protein, conserved	0.0486	0.3438	1
Echinococcus granulosus	zinc finger protein Ran binding	0.0486	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0486	0.3438	0.3438
Loa Loa (eye worm)	hypothetical protein	0.0486	0.3438	0.3438
Leishmania major	hypothetical protein, conserved	0.0025	0.000000015011	0.000000043656
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0486	0.3438	0.3438
Leishmania major	hypothetical protein, conserved	0.0486	0.3438	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0486	0.3438	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.0486	0.3438	0.3438
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0486	0.3438	0.3438
Schistosoma mansoni	zinc finger protein	0.0486	0.3438	0.3438
Loa Loa (eye worm)	hypothetical protein	0.0486	0.3438	0.3438
Trichomonas vaginalis	ankyrin, putative	0.0025	0.000000015011	0.000000015011
Schistosoma mansoni	hypothetical protein	0.1366	1	1
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Entamoeba histolytica	hypothetical protein	0.0025	0	0.5
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Onchocerca volvulus		0.0486	0.3438	0.3438
Trypanosoma brucei	hypothetical protein, conserved	0.0486	0.3438	1
Trichomonas vaginalis	ankyrin, putative	0.0025	0.000000015011	0.000000015011
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0486	0.3438	0.3438
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0486	0.3438	1
Loa Loa (eye worm)	hypothetical protein	0.0486	0.3438	0.3438
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1366	1	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Giardia lamblia	Kinase, NEK	0.0025	0.000000015011	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0486	0.3438	1
Loa Loa (eye worm)	brahma associated protein	0.1366	1	1
Echinococcus multilocularis	ring and YY1 binding protein	0.0486	0.3438	0.3438
Loa Loa (eye worm)	hypothetical protein	0.0486	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0486	0.3438	0.3438
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Schistosoma mansoni	TRABID protein (C64 family)	0.0486	0.3438	0.3438
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0486	0.3438	1
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Echinococcus granulosus	SWI:SNF matrix associated	0.1366	1	1
Entamoeba histolytica	hypothetical protein	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Leishmania major	hypothetical protein, conserved	0.0486	0.3438	1
Loa Loa (eye worm)	hypothetical protein	0.0486	0.3438	0.3438
Schistosoma mansoni	fusion	0.0486	0.3438	0.3438
Chlamydia trachomatis	SWIB complex protein	0.1366	1	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1366	1	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1366	1	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1366	1	1
Leishmania major	hypothetical protein, conserved	0.0486	0.3438	1
Brugia malayi	brahma associated protein 60 kDa	0.1366	1	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1366	1	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Giardia lamblia	Ser/Thr protein kinase	0.0025	0.000000015011	1
Plasmodium vivax	hypothetical protein, conserved	0.1366	1	1
Onchocerca volvulus		0.0486	0.3438	0.3438
Toxoplasma gondii	ran binding protein	0.0486	0.3438	0.3438
Schistosoma mansoni	hypothetical protein	0.0486	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.000000015011	0.000000015011
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Leishmania major	hypothetical protein, conserved	0.0486	0.3438	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0486	0.3438	1
Giardia lamblia	Protein 21.1	0.0025	0.000000015011	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0486	0.3438	1
Echinococcus granulosus	ring and YY1 binding protein	0.0486	0.3438	0.3438
Onchocerca volvulus		0.0486	0.3438	0.3438
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1366	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1366	1	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1366	1	1
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Trichomonas vaginalis	ankyrin, putative	0.0025	0.000000015011	0.000000015011
Brugia malayi	YY1-associated factor 2	0.0486	0.3438	0.3438
Chlamydia trachomatis	DNA topoisomerase I	0.1366	1	0.5
Schistosoma mansoni	hypothetical protein	0.1366	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0486	0.3438	1
Leishmania major	hypothetical protein, conserved	0.0486	0.3438	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0486	0.3438	1
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0486	0.3438	0.3438

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 45 nM	Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.	ChEMBL.	15149643
IC50 (functional)	= 45 nM	Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.	ChEMBL.	15149643
Ki (binding)	= 193 nM	Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.	ChEMBL.	15149643
Ki (binding)	= 193 nM	Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.	ChEMBL.	15149643

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: CHEMBL323352
PubChem: 10425327

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 171722