TDR Targets

Basic information

Technical information

TDR Targets ID: 316118
Name: tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propa n-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-i soquinoline-2-carboxylate
MW: 530.099 | Formula: C29H40ClN3O4
H donors: 1 H acceptors: 2 LogP: 5.98 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C1N(CCc2c1ccc(c2)Oc1ccc(cc1)Cl)C(=O)OC(C)(C)C)NCCN(C(C)C)C(C)C
InChi: 1S/C29H40ClN3O4/c1-19(2)32(20(3)4)17-15-31-27(34)26-25-13-12-24(36-23-10-8-22(30)9-11-23)18-21(25)14-16-33(26)28(35)37-29(5,6)7/h8-13,18-20,26H,14-17H2,1-7H3,(H,31,34)
InChiKey: FQKFCSCEGXBUGR-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

tert-butyl 6-(4-chlorophenoxy)-1-[2-(diisopropylamino)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
6-(4-chlorophenoxy)-1-[[2-(diisopropylamino)ethylamino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
6-(4-chlorophenoxy)-1-[2-(diisopropylamino)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
tert-butyl 6-(4-chlorophenoxy)-1-[2-(di(propan-2-yl)amino)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	growth hormone secretagogue receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	rhodopsin-like orphan GPCR	growth hormone secretagogue receptor	289 aa	243 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0258	0.1615	0.3484
Entamoeba histolytica	cyclin, putative	0.0156	0.0499	0.0022
Trichomonas vaginalis	cyclin D, putative	0.0156	0.0499	0.1164
Entamoeba histolytica	cyclin, putative	0.0258	0.1615	0.4032
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0181	0.077	0.0707
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0181	0.077	0.2081
Trypanosoma cruzi	cdc2-related kinase 1	0.0394	0.3107	1
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.1023	1	1
Echinococcus granulosus	cyclins	0.0156	0.0499	0.0499
Brugia malayi	cell division control protein 2 homolog	0.0394	0.3107	0.7049
Trichomonas vaginalis	conserved hypothetical protein	0.0156	0.0499	0.1164
Onchocerca volvulus		0.0258	0.1615	1
Trypanosoma brucei	cdc2-related kinase 1	0.0394	0.3107	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0394	0.3107	0.3107
Echinococcus multilocularis	cyclins	0.0156	0.0499	0.0499
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0156	0.0493	0.0493
Echinococcus granulosus	dual specificity	0.0181	0.077	0.077
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0507	0.4343	1
Trypanosoma brucei	protein kinase, putative	0.0156	0.0493	0.1143
Plasmodium falciparum	cyclin	0.0156	0.0499	0.1164
Echinococcus multilocularis		0.0117	0.0068	0.0068
Echinococcus granulosus	cyclin B	0.0258	0.1615	0.1615
Trichomonas vaginalis	cyclins, putative	0.0156	0.0499	0.1164
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0384	0.2999	0.6789
Schistosoma mansoni	serine/threonine protein kinase	0.0394	0.3107	0.2999
Entamoeba histolytica	protein kinase domain containing protein	0.0181	0.077	0.0995
Schistosoma mansoni	cyclins	0.0156	0.0499	0.0349
Trypanosoma brucei	cdc2-related kinase 3	0.0394	0.3107	1
Trichomonas vaginalis	cyclin A, putative	0.0258	0.1615	0.4943
Echinococcus granulosus	cyclins	0.0156	0.0499	0.0499
Trypanosoma cruzi	cdc2-related kinase 3	0.0394	0.3107	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0156	0.0493	0.1143
Echinococcus granulosus	cyclin b3	0.0156	0.0499	0.0499
Echinococcus granulosus	cyclins	0.0156	0.0499	0.0499
Trichomonas vaginalis	cyclins, putative	0.0258	0.1615	0.4943
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0682	0.0619
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0156	0.0493	0.1143
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0181	0.077	0.2081
Echinococcus multilocularis	cyclin B3 1	0.0156	0.0499	0.0499
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0394	0.3107	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.0394	0.3107	0.3107
Echinococcus multilocularis	cyclin dependent kinase 1	0.0394	0.3107	0.3107
Plasmodium falciparum	protein kinase 5	0.0394	0.3107	1
Giardia lamblia	Cyclin A	0.0156	0.0499	0.1164
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0384	0.2999	0.2999
Leishmania major	cyclin	0.0258	0.1615	0.4943
Trichomonas vaginalis	cyclin B, putative	0.0258	0.1615	0.4943
Echinococcus granulosus	cyclin B3 1	0.0156	0.0499	0.0499
Echinococcus granulosus	protein kinase shaggy	0.0156	0.0493	0.0493
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0181	0.077	0.2081
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0682	0.0619
Entamoeba histolytica	protein kinase, putative	0.0181	0.077	0.0995
Giardia lamblia	Kinase, CMGC GSK	0.0156	0.0493	0.1143
Echinococcus granulosus	hypothetical protein	0.0117	0.0068	0.0068
Echinococcus multilocularis	cyclin B	0.0258	0.1615	0.1615
Trypanosoma cruzi	cyclin, putative	0.0258	0.1615	0.4943
Schistosoma mansoni	cyclin B3	0.0384	0.2999	0.2888
Echinococcus granulosus	cyclins	0.0156	0.0499	0.0499
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0394	0.3107	0.3107
Trichomonas vaginalis	cyclins, putative	0.0258	0.1615	0.4943
Giardia lamblia	Kinase, CMGC CDK	0.0394	0.3107	1
Echinococcus multilocularis	cyclins	0.0156	0.0499	0.0499
Echinococcus granulosus	cyclin dependent kinase 5	0.0394	0.3107	0.3107
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.1023	1	1
Echinococcus granulosus	cyclin dependent kinase 1	0.0394	0.3107	0.3107
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0394	0.3107	1
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0394	0.3107	1
Trypanosoma brucei	mitotic cyclin 6	0.0258	0.1615	0.4943
Trichomonas vaginalis	cyclin D, putative	0.0156	0.0499	0.1164
Trichomonas vaginalis	cyclin B3, putative	0.0156	0.0499	0.1164
Schistosoma mansoni	serine/threonine protein kinase	0.0394	0.3107	0.2999
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0258	0.1615	0.4943
Giardia lamblia	Kinase, CMGC CDK	0.0394	0.3107	1
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0181	0.077	0.2081
Giardia lamblia	Hypothetical protein	0.0156	0.0499	0.1164
Echinococcus multilocularis	cyclins	0.0156	0.0499	0.0499
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0384	0.2999	0.2999
Echinococcus multilocularis	cyclins	0.0156	0.0499	0.0499
Loa Loa (eye worm)	cyclin domain-containing protein	0.0507	0.4343	0.4305
Trypanosoma cruzi	cdc2-related kinase 1	0.0394	0.3107	1
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0125	0.0155	0.0155
Echinococcus multilocularis	cyclins	0.0156	0.0499	0.0499
Trichomonas vaginalis	cyclin B, putative	0.0258	0.1615	0.4943
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0125	0.0155	0.0088
Echinococcus multilocularis	dual specificity	0.0181	0.077	0.077
Trichomonas vaginalis	cyclin B, putative	0.0258	0.1615	0.4943
Entamoeba histolytica	cyclin family protein	0.0156	0.0499	0.0022
Entamoeba histolytica	protein kinase, putative	0.0181	0.077	0.0995
Plasmodium vivax	protein kinase Crk2	0.0394	0.3107	1
Echinococcus multilocularis	protein kinase shaggy	0.0156	0.0493	0.0493
Echinococcus multilocularis	cyclin dependent kinase	0.0394	0.3107	0.3107
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0156	0.0493	0.0428
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0156	0.0493	0.0343
Entamoeba histolytica	cell division protein kinase 2, putative	0.0394	0.3107	0.9396
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0258	0.1615	0.3484
Trypanosoma cruzi	cyclin 6, putative	0.0258	0.1615	0.4943
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0394	0.3107	0.306
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0156	0.0493	0.1143
Brugia malayi	intracellular kinase	0.0156	0.0493	0.0806
Echinococcus granulosus	cyclins	0.0156	0.0499	0.0499
Entamoeba histolytica	cell division protein kinase 2, putative	0.0409	0.3275	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0394	0.3107	0.306
Loa Loa (eye worm)	hypothetical protein	0.1023	1	1
Echinococcus granulosus	dual specificity protein kinase clk2	0.0125	0.0155	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1615	0.1558
Loa Loa (eye worm)	hypothetical protein	0.0531	0.4614	0.4577
Echinococcus granulosus	cyclin dependent kinase	0.0394	0.3107	0.3107
Trichomonas vaginalis	cyclins, putative	0.0258	0.1615	0.4943
Plasmodium falciparum	glycogen synthase kinase 3	0.0156	0.0493	0.1143
Trichomonas vaginalis	cyclin B, putative	0.0156	0.0499	0.1164
Trichomonas vaginalis	CMGC family protein kinase	0.0156	0.0493	0.1143
Echinococcus multilocularis	cyclin b3	0.0156	0.0499	0.0499
Loa Loa (eye worm)	cyclin domain-containing protein	0.0384	0.2999	0.2951
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0394	0.3107	0.306
Brugia malayi	Protein kinase domain containing protein	0.0394	0.3107	0.7049
Loa Loa (eye worm)	hypothetical protein	0.049	0.4155	0.4115
Trichomonas vaginalis	CMGC family protein kinase	0.0394	0.3107	1
Giardia lamblia	G2/mitotic-specific cyclin B	0.0258	0.1615	0.4943
Echinococcus multilocularis	cyclins	0.0156	0.0499	0.0499
Loa Loa (eye worm)	hypothetical protein	0.049	0.4155	0.4115
Entamoeba histolytica	cyclin family protein	0.0156	0.0499	0.0022
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0258	0.1615	0.4943
Trichomonas vaginalis	CMGC family protein kinase	0.0156	0.0493	0.1143
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0156	0.0493	0.1143
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1615	0.1558
Trichomonas vaginalis	cyclins, putative	0.0149	0.042	0.0895
Entamoeba histolytica	hypothetical protein	0.0181	0.077	0.0995
Echinococcus multilocularis	cyclins	0.0156	0.0499	0.0499
Schistosoma mansoni	serine/threonine protein kinase	0.0181	0.077	0.0624
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0156	0.0493	0.0493
Trichomonas vaginalis	cyclins, putative	0.0258	0.1615	0.4943
Trichomonas vaginalis	cyclin B, putative	0.0258	0.1615	0.4943
Brugia malayi	hypothetical protein	0.049	0.4155	0.9549
Schistosoma mansoni	cyclin B	0.0258	0.1615	0.1482
Giardia lamblia	Kinase, CMGC GSK	0.0156	0.0493	0.1143
Trypanosoma cruzi	cdc2-related kinase 3	0.0394	0.3107	1
Trypanosoma cruzi	cyclin, putative	0.0258	0.1615	0.4943
Brugia malayi	Protein kinase domain containing protein	0.0181	0.077	0.1467
Trichomonas vaginalis	CMGC family protein kinase	0.0394	0.3107	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0156	0.0493	0.0428
Trichomonas vaginalis	CMGC family protein kinase	0.0394	0.3107	1
Loa Loa (eye worm)	hypothetical protein	0.0386	0.302	0.2972

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.73 nM	In vitro effective concentration against human growth hormone secretagogues	ChEMBL.	15780609
EC50 (functional)	= 0.73 nM	In vitro effective concentration against human growth hormone secretagogues	ChEMBL.	15780609

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

PubChem: 10280020

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 316118