TDR Targets

Basic information

Technical information

TDR Targets ID: 318641
Name: 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7- yl)cyclopropyl]naphthalene-2-carboximidamide
MW: 381.513 | Formula: C26H27N3
H donors: 1 H acceptors: 0 LogP: 5.01 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)c1ccc2c(c1)ccc(c2)C1CC1c1ccc2c(c1)C(=NCC2)C(C)C
InChi: 1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28)
InChiKey: APXAIXPMIFECKD-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

6-[2-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboxamidine
6-[2-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]-2-naphthalenecarboxamidine
6-[2-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]-2-naphthamidine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	plasminogen activator, urokinase	Starlite/ChEMBL	References
Sus scrofa	Trypsin	Starlite/ChEMBL	References
Homo sapiens	plasminogen	Starlite/ChEMBL	References
Homo sapiens	plasminogen activator, tissue	Starlite/ChEMBL	References
Homo sapiens	kallikrein 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Neospora caninum	ELMO/CED-12 family domain-containing protein, putative	Trypsin	231 aa	193 aa	22.8 %
Drosophila melanogaster	CG13744 gene product from transcript CG13744-RA	Trypsin	231 aa	249 aa	31.3 %
Schistosoma japonicum	Transmembrane protease, serine 9, putative	Trypsin	231 aa	246 aa	21.1 %
Echinococcus multilocularis	enteropeptidase	Trypsin	231 aa	230 aa	27.8 %
Echinococcus multilocularis	glycoprotein Antigen 5	Trypsin	231 aa	301 aa	22.3 %
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Trypsin	231 aa	302 aa	24.8 %
Drosophila melanogaster	CG30288 gene product from transcript CG30288-RC	Trypsin	231 aa	245 aa	29.0 %
Drosophila melanogaster	Jonah 66Ci	Trypsin	231 aa	234 aa	32.9 %
Onchocerca volvulus		Trypsin	231 aa	212 aa	21.2 %
Drosophila melanogaster	CG33458 gene product from transcript CG33458-RA	Trypsin	231 aa	254 aa	28.4 %
Onchocerca volvulus		Trypsin	231 aa	251 aa	22.7 %
Drosophila melanogaster	Spatzle-Processing Enzyme	Trypsin	231 aa	271 aa	29.1 %
Drosophila melanogaster	CG32277 gene product from transcript CG32277-RA	Trypsin	231 aa	221 aa	33.5 %
Echinococcus multilocularis	Mastin	Trypsin	231 aa	306 aa	24.2 %
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	Trypsin	231 aa	286 aa	25.2 %
Echinococcus granulosus	transmembrane protease serine 3	Trypsin	231 aa	234 aa	33.8 %
Echinococcus multilocularis	transmembrane protease serine 3	Trypsin	231 aa	233 aa	33.0 %
Drosophila melanogaster	CG14990 gene product from transcript CG14990-RA	Trypsin	231 aa	238 aa	29.4 %
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	Trypsin	231 aa	286 aa	24.8 %
Loa Loa (eye worm)	hypothetical protein	Trypsin	231 aa	238 aa	21.4 %
Drosophila melanogaster	CG11313 gene product from transcript CG11313-RC	Trypsin	231 aa	255 aa	31.8 %
Drosophila melanogaster	Jonah 65Aiii	Trypsin	231 aa	241 aa	34.0 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	201 aa	22.9 %
Drosophila melanogaster	CG4914 gene product from transcript CG4914-RA	Trypsin	231 aa	245 aa	38.8 %
Drosophila melanogaster	CG30323 gene product from transcript CG30323-RB	Trypsin	231 aa	210 aa	23.3 %
Drosophila melanogaster	CG17239 gene product from transcript CG17239-RB	Trypsin	231 aa	227 aa	33.5 %
Schistosoma japonicum	ko:K09637 transmembrane protease, serine 6, putative	Trypsin	231 aa	242 aa	28.9 %
Drosophila melanogaster	CG33465 gene product from transcript CG33465-RC	Trypsin	231 aa	225 aa	21.8 %
Schistosoma mansoni	aminopeptidase PILS (M01 family)	Trypsin	231 aa	300 aa	22.3 %
Drosophila melanogaster	CG30287 gene product from transcript CG30287-RA	Trypsin	231 aa	249 aa	27.7 %
Drosophila melanogaster	CG9733 gene product from transcript CG9733-RB	Trypsin	231 aa	262 aa	31.3 %
Drosophila melanogaster	CG18180 gene product from transcript CG18180-RA	Trypsin	231 aa	233 aa	27.9 %
Drosophila melanogaster	CG9997 gene product from transcript CG9997-RB	Trypsin	231 aa	194 aa	23.2 %
Drosophila melanogaster	CG3505 gene product from transcript CG3505-RA	Trypsin	231 aa	232 aa	30.6 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	235 aa	25.5 %
Trypanosoma cruzi	hypothetical protein, conserved	Trypsin	231 aa	188 aa	23.9 %
Drosophila melanogaster	CG6582 gene product from transcript CG6582-RA	Trypsin	231 aa	187 aa	23.5 %
Drosophila melanogaster	CG5909 gene product from transcript CG5909-RA	Trypsin	231 aa	256 aa	28.9 %
Drosophila melanogaster	CG31326 gene product from transcript CG31326-RA	Trypsin	231 aa	249 aa	24.1 %
Drosophila melanogaster	CG34436 gene product from transcript CG34436-RA	Trypsin	231 aa	214 aa	22.0 %
Drosophila melanogaster	CG3916 gene product from transcript CG3916-RA	Trypsin	231 aa	245 aa	31.4 %
Drosophila melanogaster	CG9673 gene product from transcript CG9673-RB	Trypsin	231 aa	239 aa	27.6 %
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Trypsin	231 aa	247 aa	35.2 %
Echinococcus granulosus	enteropeptidase	Trypsin	231 aa	230 aa	28.3 %
Drosophila melanogaster	CG31267 gene product from transcript CG31267-RA	Trypsin	231 aa	233 aa	32.2 %
Schistosoma japonicum	ko:K01346 pancreatic elastase II [EC3.4.21.71], putative	Trypsin	231 aa	303 aa	24.1 %
Brugia malayi	Trypsin family protein	kallikrein 1	262 aa	247 aa	22.7 %
Drosophila melanogaster	CG31220 gene product from transcript CG31220-RB	Trypsin	231 aa	263 aa	27.8 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	235 aa	25.5 %
Echinococcus granulosus	glycoprotein Antigen 5	Trypsin	231 aa	301 aa	23.9 %
Drosophila melanogaster	CG18420 gene product from transcript CG18420-RA	Trypsin	231 aa	239 aa	28.4 %
Schistosoma japonicum	IPR001254,Peptidase S1 and S6, chymotrypsin/Hap;IPR009003,Peptidase, trypsin-like serine and cysteine,domain-containing	Trypsin	231 aa	225 aa	23.1 %
Echinococcus granulosus	Mastin	Trypsin	231 aa	306 aa	23.9 %
Drosophila melanogaster	CG10405 gene product from transcript CG10405-RB	Trypsin	231 aa	242 aa	31.8 %
Drosophila melanogaster	CG4815 gene product from transcript CG4815-RA	Trypsin	231 aa	212 aa	27.4 %
Drosophila melanogaster	CG30083 gene product from transcript CG30083-RB	Trypsin	231 aa	209 aa	29.7 %
Drosophila melanogaster	Jonah 99Ci	Trypsin	231 aa	235 aa	31.9 %
Drosophila melanogaster	Jonah 65Aii	Trypsin	231 aa	235 aa	35.3 %
Schistosoma japonicum	Enteropeptidase, putative	Trypsin	231 aa	262 aa	25.6 %
Schistosoma japonicum	Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative	Trypsin	231 aa	204 aa	25.0 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	237 aa	24.1 %
Echinococcus granulosus	Mastin	plasminogen activator, urokinase	414 aa	340 aa	24.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	geranylgeranyl diphosphate synthase, putative	0.1599	0.3676	1
Echinococcus granulosus	epidermal growth factor receptor	0.0606	0.1186	0.1049
Brugia malayi	thymidylate synthase	0.1512	0.3458	0.3458
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0194	0.0152	0.0015
Trypanosoma cruzi	farnesyl pyrophosphate synthase	0.1599	0.3676	0.3762
Echinococcus granulosus	dihydrofolate reductase	0.4121	1	1
Echinococcus multilocularis	decaprenyl diphosphate synthase subunit 1	0.0446	0.0785	0.0657
Schistosoma mansoni	tyrosine kinase	0.0322	0.0474	0.0474
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0719	0.1471	0.0892
Trypanosoma brucei	farnesyl pyrophosphate synthase	0.1599	0.3676	0.3762
Brugia malayi	Dihydrofolate reductase	0.4121	1	1
Entamoeba histolytica	bifunctional short chain isoprenyl diphosphate synthase, putative	0.0446	0.0785	0.5
Giardia lamblia	Farnesyl diphosphate synthase	0.1599	0.3676	0.5
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.3512	0.8472	1
Echinococcus granulosus	farnesyl pyrophosphate synthase	0.1599	0.3676	0.3579
Echinococcus multilocularis	dihydrofolate reductase	0.4121	1	1
Brugia malayi	Furin-like cysteine rich region family protein	0.0606	0.1186	0.1186
Echinococcus multilocularis	epidermal growth factor receptor	0.0606	0.1186	0.1063
Loa Loa (eye worm)	geranylgeranyl pyrophosphate synthetase	0.062	0.1222	0.1222
Toxoplasma gondii	polyprenyl synthetase superfamily protein	0.1599	0.3676	0.3762
Treponema pallidum	octaprenyl-diphosphate synthase	0.062	0.1222	0.5
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.4121	1	1
Wolbachia endosymbiont of Brugia malayi	geranylgeranyl pyrophosphate synthase	0.0446	0.0785	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.0325	0.0483	0.0336
Echinococcus multilocularis	prenyl (decaprenyl) diphosphate synthase	0.0446	0.0785	0.0657
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.1599	0.3676	0.3138
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.1599	0.3676	1
Brugia malayi	Polyprenyl synthetase family protein	0.0446	0.0785	0.0785
Loa Loa (eye worm)	polyprenyl synthetase	0.0446	0.0785	0.0785
Leishmania major	polyprenyl synthase, putative	0.062	0.1222	0.0568
Schistosoma mansoni	farnesyl pyrophosphate synthase	0.1599	0.3676	0.3676
Schistosoma mansoni	dihydrofolate reductase	0.4121	1	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0194	0.0152	0.0152
Schistosoma mansoni	tyrosine kinase	0.0194	0.0152	0.0152
Echinococcus multilocularis	epidermal growth factor receptor	0.0325	0.0483	0.0351
Echinococcus granulosus	geranylgeranyl pyrophosphate synthase	0.062	0.1222	0.1086
Schistosoma mansoni	tyrosine kinase	0.0194	0.0152	0.0152
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.4121	1	1
Schistosoma mansoni	trans-prenyltransferase	0.0446	0.0785	0.0785
Echinococcus granulosus	prenyl decaprenyl diphosphate synthase	0.0446	0.0785	0.0642
Schistosoma mansoni	geranylgeranyl pyrophosphate synthase	0.062	0.1222	0.1222
Loa Loa (eye worm)	thymidylate synthase	0.1512	0.3458	0.3458
Schistosoma mansoni	tyrosine kinase	0.0322	0.0474	0.0474
Echinococcus multilocularis	geranylgeranyl pyrophosphate synthase	0.062	0.1222	0.11
Echinococcus multilocularis	thymidylate synthase	0.1512	0.3458	0.3367
Brugia malayi	geranylgeranyl pyrophosphate synthetase	0.062	0.1222	0.1222
Schistosoma mansoni	glutathione synthetase	0.0446	0.0785	0.0785
Plasmodium vivax	geranylgeranyl pyrophosphate synthase	0.1599	0.3676	0.3762
Schistosoma mansoni	tyrosine kinase	0.0325	0.0483	0.0483
Schistosoma mansoni	tyrosine kinase	0.0606	0.1186	0.1186
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.3512	0.8472	1
Chlamydia trachomatis	dihydrofolate reductase	0.4121	1	1
Trypanosoma cruzi	polyprenyl synthase, putative	0.062	0.1222	0.0568
Brugia malayi	Protein kinase domain containing protein	0.0194	0.0152	0.0152
Echinococcus multilocularis	farnesyl pyrophosphate synthase	0.1599	0.3676	0.3588
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.3512	0.8472	1
Plasmodium falciparum	geranylgeranyl pyrophosphate synthase, putative	0.1599	0.3676	0.3762
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0606	0.1186	0.1186
Mycobacterium ulcerans	thymidylate synthase	0.1512	0.3458	0.2901
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.3512	0.8472	1
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.1599	0.3676	1
Trypanosoma cruzi	farnesyl pyrophosphate synthase, putative	0.1599	0.3676	0.3762
Schistosoma mansoni	tyrosine kinase	0.0322	0.0474	0.0474
Entamoeba histolytica	geranylgeranyl pyrophosphate synthetase, putative	0.0446	0.0785	0.5
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.3512	0.8472	1
Trypanosoma cruzi	polyprenyl synthase, putative	0.062	0.1222	0.0568
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1512	0.3458	0.2901
Echinococcus granulosus	decaprenyl diphosphate synthase subunit 1	0.0446	0.0785	0.0642
Echinococcus granulosus	thymidylate synthase	0.1512	0.3458	0.3357
Entamoeba histolytica	geranylgeranyl pyrophosphate synthase, putative	0.0446	0.0785	0.5
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1512	0.3458	0.2901
Schistosoma mansoni	tyrosine kinase	0.0325	0.0483	0.0483
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.4121	1	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1512	0.3458	0.3458
Loa Loa (eye worm)	polyprenyl synthetase	0.1599	0.3676	0.3676
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0325	0.0483	0.0336
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.3512	0.8472	1
Onchocerca volvulus		0.1512	0.3458	1
Loa Loa (eye worm)	dihydrofolate reductase	0.4121	1	1
Leishmania major	farnesyl pyrophosphate synthase	0.1599	0.3676	0.3762
Brugia malayi	hypothetical protein	0.0719	0.1471	0.1471
Brugia malayi	Polyprenyl synthetase family protein	0.1599	0.3676	0.3676
Mycobacterium tuberculosis	Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase)	0.1599	0.3676	0.3138
Mycobacterium tuberculosis	Hypothetical protein	0.0719	0.1471	0.0744
Wolbachia endosymbiont of Brugia malayi	geranylgeranyl pyrophosphate synthase	0.0446	0.0785	0.5
Echinococcus multilocularis	insulin receptor	0.0194	0.0152	0.0015
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.1599	0.3676	0.3138

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 0.51 uM h	Area under the curve time curve value of the compound in sprague dawley rat was determined at a dosage of 3 mg/kg	ChEMBL.	15582418
CI (ADMET)	= 9.67 l hr-1 kg-1	Clearance value of the compound in sprague dawley rat was determined at a dosage of 3 mg/kg	ChEMBL.	15582418
F (ADMET)	= 26 %	Bioavailability in rat (Sprague-Dawley) (dose 10 mg/kg)	ChEMBL.	15582418
Ki (binding)	= 6.9	Inhibition of urokinase	ChEMBL.	19385614
Ki (binding)	= 0.053 uM	Binding affinity value against trypsin	ChEMBL.	15582418
Ki (binding)	= 0.053 uM	Binding affinity value against trypsin	ChEMBL.	15582418
Ki (binding)	= 0.139 uM	Binding affinity value against urokinase plasminogen activator	ChEMBL.	15582418
Ki (binding)	= 0.139 uM	Binding affinity value against urokinase plasminogen activator	ChEMBL.	15582418
Ki (binding)	= 0.525 uM	Binding affinity value against kallikrein	ChEMBL.	15582418
Ki (binding)	= 0.525 uM	Binding affinity value against kallikrein	ChEMBL.	15582418
Ki (binding)	= 1.046 uM	Binding affinity value against plasmin	ChEMBL.	15582418
Ki (binding)	= 1.046 uM	Binding affinity value against plasmin	ChEMBL.	15582418
Ki (binding)	= 2.139 uM	Binding affinity value against thrombin	ChEMBL.	15582418
Ki (binding)	= 4.74 uM	Binding affinity value against Tissue plasminogen activator	ChEMBL.	15582418
Ki (binding)	= 4.74 uM	Binding affinity value against Tissue plasminogen activator	ChEMBL.	15582418
T1/2 (ADMET)	= 1.33 hr	Terminal half life value of the compound in sprague dawley rat was determined at a dosage of 3 mg/kg	ChEMBL.	15582418
Vd (ADMET)	= 18.6 l kg-1	Volume distribution value of the compound in sprague dawley rat was determined at a dosage of 3 mg/kg	ChEMBL.	15582418

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: CHEMBL179941
PubChem: 10126451

Bibliographic References

2 literature references were 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 318641