TDR Targets

Basic information

Technical information

TDR Targets ID: 20056
Name: 1-butyl-3-[4-(4-chlorophenyl)-2-methyl-3,4-di hydro-1H-isoquinolin-8-yl]urea
MW: 371.904 | Formula: C21H26ClN3O
H donors: 2 H acceptors: 1 LogP: 4.13 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNC(=O)Nc1cccc2c1CN(C)CC2c1ccc(cc1)Cl
InChi: 1S/C21H26ClN3O/c1-3-4-12-23-21(26)24-20-7-5-6-17-18(13-25(2)14-19(17)20)15-8-10-16(22)11-9-15/h5-11,18H,3-4,12-14H2,1-2H3,(H2,23,24,26)
InChiKey: XYXYKARIFFFTLI-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	patched 1	0.0041	0.0094	0.0094
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.0064	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0296	0.1344	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0047	0.0123	0.0189
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0123	0.0123
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0339	0.0339
Schistosoma mansoni	tyrosine kinase	0.008	0.0285	0.0285
Echinococcus multilocularis	epidermal growth factor receptor	0.0081	0.0289	0.0289
Loa Loa (eye worm)	hypothetical protein	0.007	0.0232	0.1378
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0047	0.0123	0.0189
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.0365	0.2442
Entamoeba histolytica	hypothetical protein	0.0178	0.0767	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0064	0.0075
Echinococcus granulosus	dual specificity	0.0178	0.0767	0.0767
Mycobacterium ulcerans	methyltransferase	0.007	0.0232	0.0538
Echinococcus granulosus	expressed conserved protein	0.0091	0.0336	0.0336
Schistosoma mansoni	tyrosine kinase	0.008	0.0285	0.0285
Entamoeba histolytica	protein kinase, putative	0.0178	0.0767	1
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0178	0.0767	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.0365	0.3757
Echinococcus multilocularis	protein patched	0.0041	0.0094	0.0094
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.0569	0.0569
Onchocerca volvulus		0.007	0.0232	0.2202
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0064	0.0075
Schistosoma mansoni	microtubule-associated protein tau	0.2056	1	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0081	0.0289	0.0289
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0183	0.0381
Schistosoma mansoni	hypothetical protein	0.0166	0.0707	0.0707
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0048	0.0127	0.0127
Schistosoma mansoni	tyrosine kinase	0.0048	0.0127	0.0127
Brugia malayi	O-methyltransferase family protein	0.007	0.0232	0.1417
Schistosoma mansoni	jumonji domain containing protein	0.0058	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0365	0.2407
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0123	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0123	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0064	0.0075
Mycobacterium tuberculosis	Probable methyltransferase	0.007	0.0232	0.0637
Loa Loa (eye worm)	O-methyltransferase	0.007	0.0232	0.1378
Brugia malayi	Furin-like cysteine rich region family protein	0.0151	0.0633	0.4507
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0123	0.0575
Plasmodium vivax	ataxin-2 like protein, putative	0.005	0.0135	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0035	0.0064	0.5
Schistosoma mansoni	tyrosine kinase	0.0048	0.0127	0.0127
Mycobacterium ulcerans	O-methyltransferase	0.0671	0.3187	1
Schistosoma mansoni	tyrosine kinase	0.0081	0.0289	0.0289
Echinococcus granulosus	muscleblind protein	0.0296	0.1344	0.1344
Echinococcus multilocularis	microtubule associated protein 2	0.2056	1	1
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0178	0.0767	0.5524
Echinococcus multilocularis	muscleblind protein	0.0296	0.1344	0.1344
Loa Loa (eye worm)	hypothetical protein	0.0051	0.014	0.0661
Echinococcus granulosus	insulin receptor	0.0048	0.0127	0.0127
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0047	0.0123	0.0189
Echinococcus multilocularis	lysine specific demethylase 5A	0.0058	0.0174	0.0174
Schistosoma mansoni	tyrosine kinase	0.008	0.0285	0.0285
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0183	0.0183
Onchocerca volvulus		0.0148	0.0619	1
Mycobacterium tuberculosis	Probable catechol-O-methyltransferase	0.0601	0.2844	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.0365	0.0365
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.0365	0.0365
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.081	0.3874	0.3874
Echinococcus multilocularis	epidermal growth factor receptor	0.0151	0.0633	0.0633
Schistosoma mansoni	serine/threonine protein kinase	0.0178	0.0767	0.0767
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0183	0.0381
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0151	0.0633	0.4482
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0183	0.046
Schistosoma mansoni	hypothetical protein	0.0033	0.0054	0.0054
Echinococcus granulosus	epidermal growth factor receptor	0.0081	0.0289	0.0289
Schistosoma mansoni	o-methyltransferase	0.007	0.0232	0.0232
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0339	0.0339
Echinococcus multilocularis		0.0047	0.012	0.012
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0183	0.093
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0064	0.0075
Entamoeba histolytica	protein kinase domain containing protein	0.0178	0.0767	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0178	0.0767	1
Brugia malayi	Muscleblind-like protein	0.0296	0.1344	1
Echinococcus multilocularis	geminin	0.0166	0.0707	0.0707
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0123	0.0575
Brugia malayi	jmjC domain containing protein	0.0058	0.0174	0.0966
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0762	0.5489
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0336	0.0336
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0048	0.0127	0.0127
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0047	0.0123	0.0245
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0183	0.0183
Loa Loa (eye worm)	hypothetical protein	0.0049	0.013	0.059
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0174	0.0174
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.0372	0.0372
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0123	0.0189
Entamoeba histolytica	protein kinase, putative	0.0178	0.0767	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0048	0.0127	0.0565
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0064	0.0075
Echinococcus multilocularis	muscleblind protein 1	0.0296	0.1344	0.1344
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0123	0.0532
Leishmania major	hypothetical protein, conserved	0.005	0.0135	0.0193
Brugia malayi	Protein kinase domain containing protein	0.0048	0.0127	0.0608
Schistosoma mansoni	hypothetical protein	0.0166	0.0707	0.0707
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0094	0.0094
Brugia malayi	O-methyltransferase family protein	0.007	0.0232	0.1417
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.0339	0.221
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0183	0.0183
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0123	0.0532
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.013	0.0633
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0094	0.5
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0619	0.4376
Schistosoma mansoni	hypothetical protein	0.004	0.0086	0.0086
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.013	0.0633
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0094	0.0306
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0339	0.0339
Schistosoma mansoni	hypothetical protein	0.004	0.0086	0.0086
Wolbachia endosymbiont of Brugia malayi	O-methyltransferase	0.007	0.0232	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0123	0.0575
Brugia malayi	jmjC domain containing protein	0.0058	0.0174	0.0966
Echinococcus multilocularis	dual specificity	0.0178	0.0767	0.0767
Echinococcus granulosus	lysine specific demethylase 5A	0.0058	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0762	0.5489
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.013	0.059
Echinococcus granulosus	epidermal growth factor receptor	0.0151	0.0633	0.0633
Schistosoma mansoni	tyrosine kinase	0.0081	0.0289	0.0289
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0183	1
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0178	0.0767	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0174	0.0174
Mycobacterium leprae	PROBABLE METHYLTRANSFERASE	0.007	0.0232	1
Schistosoma mansoni	o-methyltransferase	0.007	0.0232	0.0232
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.0339	0.2246
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0094	0.0306
Echinococcus granulosus	geminin	0.0166	0.0707	0.0707
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0135	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0339	0.0339
Echinococcus multilocularis	insulin receptor	0.0048	0.0127	0.0127
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0123	0.0189
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0178	0.0767	1
Brugia malayi	hypothetical protein	0.0148	0.0619	0.4401
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0054	0.0046
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0183	0.0183
Brugia malayi	O-methyltransferase family protein	0.007	0.0232	0.1417
Loa Loa (eye worm)	hypothetical protein	0.005	0.0135	0.0628
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0094	0.0094
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0047	0.0123	0.0189
Mycobacterium ulcerans	hypothetical protein	0.0047	0.0123	0.0189
Onchocerca volvulus		0.007	0.0232	0.2202
Brugia malayi	CHE-14 protein	0.0041	0.0094	0.035
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.0569	0.0569
Schistosoma mansoni	o-methyltransferase	0.007	0.0232	0.0232
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0058	0.0174	0.0174
Schistosoma mansoni	hypothetical protein	0.004	0.0086	0.0086
Schistosoma mansoni	o-methyltransferase	0.007	0.0232	0.0232
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0135	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0339	0.0339
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0094	0.0094
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0058	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0296	0.1344	1
Brugia malayi	Protein kinase domain containing protein	0.0178	0.0767	0.5544
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0174	0.0925
Brugia malayi	O-methyltransferase	0.007	0.0232	0.1417
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0339	0.0339
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0339	0.0339
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0047	0.0123	0.0245
Brugia malayi	hypothetical protein	0.005	0.0135	0.0671
Schistosoma mansoni	tyrosine kinase	0.0151	0.0633	0.0633
Schistosoma mansoni	hypothetical protein	0.004	0.0086	0.0086
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0183	0.0381

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 15 mg kg-1	Inhibition of tetrabenazine ptosis in mice (sc).	ChEMBL.	3806569
ED50 (functional)	= 15 mg kg-1	Inhibition of tetrabenazine ptosis in mice (sc).	ChEMBL.	3806569
ED50 (functional)	= 44 mg kg-1	Inhibitory activity against tetrabenazine catalepsy in mice (sc)	ChEMBL.	3806569
ED50 (functional)	= 44 mg kg-1	Inhibitory activity against tetrabenazine catalepsy in mice (sc)	ChEMBL.	3806569
ED50 (functional)	~ 120 mg kg-1	Inhibitory activity against Haloperidol catalepsy in mice (sc)	ChEMBL.	3806569
ED50 (functional)	~ 120 mg kg-1	Inhibitory activity against Haloperidol catalepsy in mice (sc)	ChEMBL.	3806569
EDmin (functional)	= 3 mg kg-1	Compound was tested for potentiating the dopamine-induced hypotension in cats.	ChEMBL.	3806569
EDmin (functional)	= 15 mg kg-1	Dose influencing (+/-) the spontaneous motility in mice, administered intraperitoneally (ip)	ChEMBL.	3806569
EDmin (functional)	= 15 mg kg-1	Dose influencing (+/-) the spontaneous motility in mice, administered intraperitoneally (ip)	ChEMBL.	3806569
EDmin (functional)	> 30 mg kg-1	Amphetamine induced motility in mice	ChEMBL.	3806569
EDmin (functional)	> 30 mg kg-1	Amphetamine induced motility in mice	ChEMBL.	3806569
EDmin (functional)	> 100 mg kg-1	Inhibitory activity against reserpine hypothermia in mice.	ChEMBL.	3806569
EDmin (functional)	> 100 mg kg-1	Inhibitory activity against reserpine hypothermia in mice.	ChEMBL.	3806569
EDmin (functional)	= 134 mg kg-1	Inhibitory activity against inducing stereotypy in rats	ChEMBL.	3806569
EDmin (functional)	= 134 mg kg-1	Inhibitory activity against inducing stereotypy in rats	ChEMBL.	3806569
LD50 (ADMET)	> 1000 mg kg-1	Lethal effect was determined in mice	ChEMBL.	3806569
LD50 (ADMET)	> 1000 mg kg-1	Lethal effect was determined in mice	ChEMBL.	3806569

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: CHEMBL18522
PubChem: 20269137

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 20056