TDR Targets

Basic information

Technical information

TDR Targets ID: 114252
Name: methyl 5-(6,7-dimethoxy-3,4-dihydro-1H-isoqui nolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-meth ylphenyl)sulfanylpentanoate
MW: 565.72 | Formula: C32H39NO6S
H donors: 0 H acceptors: 1 LogP: 6.4 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1OC)C(C(=O)OC)(Sc1ccc(cc1)C)CCCN1CCc2c(C1)cc(c(c2)OC)OC
InChi: 1S/C32H39NO6S/c1-22-8-11-26(12-9-22)40-32(31(34)39-6,25-10-13-27(35-2)30(20-25)38-5)15-7-16-33-17-14-23-18-28(36-3)29(37-4)19-24(23)21-33/h8-13,18-20H,7,14-17,21H2,1-6H3
InChiKey: LEPRSEYFDFHJBY-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

methyl 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(p-tolylsulfanyl)pentanoate
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(p-tolylthio)pentanoic acid methyl ester
methyl 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-pentanoate
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(p-tolylthio)valeric acid methyl ester
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)thio]pentanoic acid methyl ester
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)thio]valeric acid methyl ester

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
Entamoeba histolytica	protein kinase, putative	0.0034	0.1112	0.8334
Loa Loa (eye worm)	hypothetical protein	0.0178	0.8135	1
Trichomonas vaginalis	MYB72, putative	0.0037	0.1276	0.9933
Echinococcus granulosus	myotubularin protein 13	0.0024	0.0636	0.051
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.074	0.088
Schistosoma mansoni	serine/threonine protein kinase	0.0034	0.1112	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0294	0.0361
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.074	0.088
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0024	0.0636	0.051
Brugia malayi	protein kinase C II.	0.0062	0.2501	0.2974
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.0028	0.0857	0.0735
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0024	0.0671	0.0546
Toxoplasma gondii	diacylglycerol kinase, putative	0.0024	0.0636	0.4952
Echinococcus granulosus	unc 13 munc13	0.0029	0.0875	0.0752
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Trichomonas vaginalis	C-MYB, putative	0.0037	0.1276	0.9933
Entamoeba histolytica	diacylglycerol kinase, putative	0.0024	0.0636	0.3485
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Entamoeba histolytica	hypothetical protein	0.0024	0.0636	0.3485
Onchocerca volvulus	Peroxidasin homolog	0.0026	0.074	0.7678
Echinococcus granulosus	NDR protein kinase	0.0034	0.1112	0.0993
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0013	0.0132	0.1544
Toxoplasma gondii	P-type ATPase4, putative	0.0017	0.0294	0.2286
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0034	0.1112	0.1367
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0025	0.0696	0.0571
Echinococcus granulosus	protein kinase c eta type	0.0024	0.0636	0.051
Entamoeba histolytica	protein kinase, putative	0.0034	0.1112	0.8334
Echinococcus granulosus	RNA directed DNA polymerase	0.0155	0.6986	0.6945
Brugia malayi	Protein kinase domain containing protein	0.0034	0.1112	0.1323
Brugia malayi	Ras association domain family 1 isoform A	0.0024	0.0636	0.0756
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0034	0.1112	0.0993
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0013	0.0132	0.1544
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0034	0.1112	0.1367
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0034	0.1112	0.1367
Mycobacterium tuberculosis	Probable metal cation transporter P-type ATPase A CtpF	0.0012	0.005	1
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0029	0.0875	0.0752
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0033	0.1077	0.8386
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0017	0.0294	0.2639
Echinococcus multilocularis	serine threonine protein kinase	0.0193	0.885	0.8835
Schistosoma mansoni	serine/threonine protein kinase	0.0024	0.0671	0.0546
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0037	0.1284	1
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.074	0.0909
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Leishmania major	P-type ATPase, putative	0.0013	0.0132	0.1544
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0034	0.1112	0.1367
Brugia malayi	hypothetical protein	0.0026	0.074	0.088
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0013	0.0132	0.1031
Brugia malayi	diacylglycerol kinase	0.0024	0.0636	0.0756
Brugia malayi	Variant SH3 domain containing protein	0.0024	0.0636	0.0756
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0037	0.1284	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0017	0.0294	0.0163
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0024	0.0636	0.051
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0037	0.1276	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0875	0.1075
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0028	0.0857	0.6675
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0034	0.1112	0.1367
Schistosoma mansoni	peroxidasin	0.0026	0.074	0.0616
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0294	0.2285
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0024	0.0671	0.0825
Echinococcus granulosus	calcium transporting atpase	0.0025	0.0696	0.0571
Loa Loa (eye worm)	calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.002	0.0437	0.0537
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0037	0.1276	0.9933
Loa Loa (eye worm)	hypothetical protein	0.0155	0.6986	0.8587
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0037	0.1276	0.9933
Loa Loa (eye worm)	raf kinase	0.0024	0.0636	0.0782
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0034	0.1112	0.1367
Schistosoma mansoni	calcium-transporting atpase 2 (atpase 2)	0.0025	0.0696	0.0571
Echinococcus multilocularis	protein kinase c eta type	0.0024	0.0636	0.051
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0062	0.2501	0.3074
Schistosoma mansoni	protein kinase C mu	0.0024	0.0671	0.0546
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0024	0.0636	0.051
Toxoplasma gondii	AGC kinase	0.0034	0.1112	0.8661
Brugia malayi	Protein kinase c protein 2	0.0184	0.8409	1
Schistosoma mansoni	serine/threonine protein kinase	0.0024	0.0636	0.051
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0029	0.0875	0.0752
Plasmodium vivax	P-type ATPase4, putative	0.0028	0.0857	0.5
Schistosoma mansoni	unc-13 (munc13)	0.0029	0.0875	0.0752
Brugia malayi	Membrane calcium atpase protein 3	0.0013	0.0132	0.0157
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0025	0.0696	0.6259
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.074	0.088
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0017	0.0294	0.3424
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0028	0.0857	0.6675
Echinococcus granulosus	N chimaerin	0.0024	0.0636	0.051
Onchocerca volvulus	Peroxidase homolog	0.0026	0.074	0.7678
Trichomonas vaginalis	pc-MYB2, putative	0.0037	0.1276	0.9933
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0037	0.1276	0.9933
Schistosoma mansoni	serine/threonine kinase	0.0034	0.1112	0.0993
Schistosoma mansoni	serine/threonine protein kinase	0.0034	0.1112	0.0993
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0034	0.1112	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0037	0.1276	1
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0024	0.0671	0.0546
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0024	0.0671	0.0798
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Echinococcus multilocularis	N chimaerin	0.0024	0.0636	0.051
Schistosoma mansoni	unc-13 (munc13)	0.0029	0.0875	0.0752
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0024	0.0636	0.0782
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.074	0.0909
Schistosoma mansoni	serine/threonine protein kinase	0.0217	1	1
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0024	0.0636	0.0782
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0034	0.1112	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0011	0.0035	0.0041
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0024	0.0636	0.0782
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0024	0.0636	0.051
Leishmania major	calcium-transporting ATPase, putative	0.0013	0.0132	0.1544
Trichomonas vaginalis	pc-MYB2, putative	0.0037	0.1276	0.9933
Brugia malayi	RhoGEF domain containing protein	0.0024	0.0636	0.0756
Schistosoma mansoni	ATPase	0.0028	0.0857	0.0735
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0037	0.1276	0.9933
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0294	0.2285
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0028	0.0857	0.0735
Brugia malayi	protein kinase C3,putative	0.0024	0.0671	0.0798
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Brugia malayi	p70 ribosomal S6 kinase beta	0.0034	0.1112	0.1323
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Giardia lamblia	Myb 1-like protein	0.0037	0.1284	1
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.0028	0.0857	1
Onchocerca volvulus		0.0026	0.074	0.7678
Echinococcus multilocularis	protein kinase c iota type	0.0057	0.2262	0.2158
Brugia malayi	Protein kinase domain containing protein	0.0024	0.0671	0.0798
Schistosoma mansoni	protein kinase C mu	0.0024	0.0636	0.051
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0294	0.2285
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.074	0.0909
Brugia malayi	RhoGAP domain containing protein	0.0024	0.0636	0.0756
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0028	0.0857	1
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0017	0.0294	0.3147
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Echinococcus granulosus	raf serine:threonine protein kinase	0.0024	0.0636	0.051
Echinococcus multilocularis	peroxidasin	0.0026	0.074	0.0616
Schistosoma mansoni	serine/threonine protein kinase	0.0217	1	1
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0017	0.0294	0.0361
Brugia malayi	Na,K-ATPase alpha subunit	0.0017	0.0294	0.0349
Toxoplasma gondii	calcium-translocating P-type ATPase, PMCA-type protein	0.0017	0.0294	0.2286
Schistosoma mansoni	atypical protein kinase C	0.0057	0.2262	0.2158
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0024	0.0671	0.0825
Echinococcus granulosus	serine:threonine protein kinase N2	0.0034	0.1112	0.0993
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0217	1	1
Echinococcus multilocularis	unc 13 (munc13)	0.0029	0.0875	0.0752
Entamoeba histolytica	diacylglycerol kinase, putative	0.0024	0.0636	0.3485
Loa Loa (eye worm)	blistered cuticle protein 3	0.0026	0.074	0.0909
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0024	0.0636	0.051
Onchocerca volvulus		0.0024	0.0636	0.5891
Brugia malayi	Protein kinase domain containing protein	0.0034	0.1112	0.1323
Schistosoma mansoni	serine/threonine protein kinase	0.0034	0.1112	0.0993
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.2501	0.24
Trichomonas vaginalis	cation-transporting ATPase fungi, putative	0.0017	0.0294	0.2285
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0034	0.1112	0.0993
Trichomonas vaginalis	MYB, putative	0.0037	0.1284	1
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0017	0.0294	0.3424
Trypanosoma cruzi	calcium-translocating P-type ATPase, putative	0.0018	0.0344	0.4008
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0013	0.0132	0.119
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.074	0.088
Echinococcus granulosus	Diacylglycerol kinase theta	0.0024	0.0636	0.051
Leishmania major	calcium-translocating P-type ATPase	0.0028	0.0857	1
Onchocerca volvulus	Peroxidasin homolog	0.0026	0.074	0.7678
Toxoplasma gondii	Myb family DNA-binding domain-containing protein	0.0037	0.1284	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Echinococcus multilocularis	protein kinase c epsilon type	0.0062	0.2501	0.24
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0024	0.0636	0.0782
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0034	0.1112	0.0993
Trichomonas vaginalis	MYB3r3, putative	0.0037	0.1276	0.9933
Schistosoma mansoni	diacylglycerol kinase theta	0.0024	0.0636	0.051
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Brugia malayi	Hr1 repeat family protein	0.0034	0.1112	0.1323
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0034	0.1112	0.1367
Schistosoma mansoni	protein kinase C	0.0029	0.0875	0.0752
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0017	0.0294	0.2639
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0294	0.2285
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0155	0.6986	0.6945
Brugia malayi	Peroxidasin	0.0026	0.074	0.088
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.074	0.088
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.016	0.726	0.8924
Onchocerca volvulus		0.0029	0.0875	1
Schistosoma mansoni	serine/threonine protein kinase	0.0024	0.0671	0.0546
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0024	0.0636	0.051
Brugia malayi	C1-like domain containing protein	0.0024	0.0671	0.0798
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0028	0.0857	0.0735
Schistosoma mansoni	diacylglycerol kinase theta	0.0024	0.0636	0.051
Onchocerca volvulus	Chorion peroxidase homolog	0.0026	0.074	0.7678
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.0028	0.0857	0.0735
Schistosoma mansoni	hypothetical protein	0.0024	0.0636	0.051
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0017	0.0294	0.0163
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0028	0.0857	0.6676
Brugia malayi	Protein kinase domain containing protein	0.0034	0.1112	0.1323
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0034	0.1112	0.0993
Onchocerca volvulus	Peroxidase homolog	0.0026	0.074	0.7678
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Echinococcus granulosus	Rac GTPase activating protein 1	0.0024	0.0636	0.051
Trichomonas vaginalis	C-MYB, putative	0.0037	0.1276	0.9933
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0028	0.0857	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0294	0.2285
Schistosoma mansoni	peroxidasin	0.0026	0.074	0.0616
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0034	0.1112	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.0294	0.2285
Schistosoma mansoni	serine/threonine protein kinase	0.0034	0.1112	0.0993
Leishmania major	calcium motive p-type ATPase, putative	0.0013	0.0132	0.1544
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0011	0.0035	0.0043
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0013	0.0132	0.1031
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Brugia malayi	RhoGAP domain containing protein	0.0024	0.0636	0.0756
Echinococcus multilocularis	myotubularin protein 13	0.0024	0.0636	0.051
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0037	0.1276	0.9933
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0636	0.0782
Echinococcus multilocularis	calcium transporting atpase	0.0025	0.0696	0.0571
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0037	0.1276	1
Schistosoma mansoni	rac gtpase activating protein	0.0024	0.0636	0.051
Echinococcus multilocularis	RNA directed DNA polymerase	0.0155	0.6986	0.6945
Echinococcus granulosus	protein kinase c iota type	0.0057	0.2262	0.2158
Echinococcus granulosus	protein kinase C gamma type	0.0193	0.885	0.8835
Schistosoma mansoni	vav2	0.0024	0.0636	0.051
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0011	0.0035	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.1112	0.8334
Brugia malayi	Blistered cuticle protein 3	0.0026	0.074	0.088
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0037	0.1276	1
Brugia malayi	Pleckstrin Homology Domain	0.0024	0.0636	0.0756
Echinococcus granulosus	protein kinase c epsilon type	0.0062	0.2501	0.24
Entamoeba histolytica	protein kinase, putative	0.0034	0.1112	0.8334
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0857	0.1054
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0034	0.1112	0.0993
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0017	0.0294	0.0163
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0025	0.0696	0.0828
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0034	0.1112	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1112	0.1367
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0017	0.0294	0.3424
Schistosoma mansoni	ATPase	0.0028	0.0857	0.0735
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.0017	0.0294	0.14
Echinococcus granulosus	peroxidasin	0.0026	0.074	0.0616
Onchocerca volvulus		0.0026	0.074	0.7678
Onchocerca volvulus		0.0024	0.0636	0.5891
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0309	0.038
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.074	0.0909
Loa Loa (eye worm)	hypothetical protein	0.0026	0.074	0.0909
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0034	0.1112	0.0993
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0024	0.0636	0.051
Brugia malayi	diacylglycerol kinase	0.0024	0.0636	0.0756
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0037	0.1276	0.9933
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0025	0.0696	0.0571
Brugia malayi	Probable calcium-transporting ATPase KIAA0703	0.002	0.0437	0.052
Onchocerca volvulus	Dual oxidase homolog	0.0026	0.074	0.7678
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0017	0.0294	0.3424
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.1112	0.8659
Plasmodium vivax	calcium-transporting ATPase, putative	0.0028	0.0857	0.5
Onchocerca volvulus		0.0026	0.074	0.7678
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0037	0.1276	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0017	0.0294	0.2639

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.47 uM	In vitro concentration required to inhibit tumour activity on subclone of human colon carcinoma cells (S1-B1-20) resistant to bisantrene	ChEMBL.	10377220
IC50 (functional)	= 1.47 uM	In vitro concentration required to inhibit tumour activity on subclone of human colon carcinoma cells (S1-B1-20) resistant to bisantrene	ChEMBL.	10377220
ILS (functional)	= 11 %	Percent increase in mean life span relative to treatment with an equivalent dose of vincristine alone at 50 mg/kg in mice with vincristine-resistantmurine leukemia P388/VCR cells	ChEMBL.	10377220
ILS (functional)	= 11 %	Percent increase in mean life span relative to treatment with an equivalent dose of vincristine alone at 50 mg/kg in mice with vincristine-resistantmurine leukemia P388/VCR cells	ChEMBL.	10377220
ILS (functional)	= 13 %	Percent increase in mean life span when 0.2 mg/kg vincristine was administered iponce daily on days 1-7, in mice infected with leukemia P388/VCR	ChEMBL.	10377220
ILS (functional)	= 13 %	Percent increase in mean life span when 0.2 mg/kg vincristine was administered iponce daily on days 1-7, in mice infected with leukemia P388/VCR	ChEMBL.	10377220
ILS (functional)	= 25 %	Percent increase in mean life span in mice infected with leukemia P388/VCR, at 50 mg/Kg dose	ChEMBL.	10377220
ILS (functional)	= 25 %	Percent increase in mean life span in mice infected with leukemia P388/VCR, at 50 mg/Kg dose	ChEMBL.	10377220
LD50 (ADMET)	= 32.76 uM	In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived	ChEMBL.	10377220
LD50 (ADMET)	= 32.76 uM	In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived	ChEMBL.	10377220
logP (ADMET)	= 5.54	Partition coefficient (logP)	ChEMBL.	10377220

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10377220

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: CHEMBL67690
PubChem: 11801089

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 114252