TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 606.797 | Formula: C38H46N4O3
H donors: 2 H acceptors: 3 LogP: 6.05 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)c(ccn2)[C@H](CN1CCC(CC1)NC(=O)C(c1ccccc1C)N1CCC(CC1)Cc1ccccc1)O
InChi: 1S/C38H46N4O3/c1-27-8-6-7-11-32(27)37(42-22-15-29(16-23-42)24-28-9-4-3-5-10-28)38(44)40-30-17-20-41(21-18-30)26-36(43)33-14-19-39-35-13-12-31(45-2)25-34(33)35/h3-14,19,25,29-30,36-37,43H,15-18,20-24,26H2,1-2H3,(H,40,44)/t36-,37?/m0/s1
InChiKey: HOWBEVGJZAWCRC-NWDJCJOJSA-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
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0146	0.1246	0.7762
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1119	0.1119
Brugia malayi	Probable protein farnesyltransferase beta subunit, putative	0.0056	0.0328	0.0658
Toxoplasma gondii	Rab geranylgeranyl transferase type II beta subunit, putative	0.0056	0.0328	0.0995
Toxoplasma gondii	aminopeptidase n, putative	0.0054	0.0303	0.0745
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.1008	1	1
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0054	0.0303	0.0745
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0054	0.0303	0.0745
Entamoeba histolytica	Rab geranylgeranyltransferase beta subunit, putative	0.0056	0.0328	0.0738
Onchocerca volvulus		0.0054	0.0303	1
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0146	0.1246	0.273
Plasmodium falciparum	protein farnesyltransferase subunit alpha	0.0134	0.1119	0.8748
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0181	0.16	0.16
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.0181	0.16	0.1547
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Giardia lamblia	Rab geranylgeranyltransferase	0.0134	0.1119	0.8748
Echinococcus granulosus	protein farnesyltransferase alpha subunit	0.0134	0.1119	0.1086
Trypanosoma brucei	aminopeptidase, putative	0.0054	0.0303	0.0745
Entamoeba histolytica	protein farnesyltransferase beta subunit, putative	0.0146	0.1246	0.7423
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0054	0.0303	0.0745
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0054	0.0303	0.0242
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0054	0.0303	0.0242
Schistosoma mansoni	geranylgeranyl transferase type II beta subunit	0.0056	0.0328	0.0268
Trypanosoma brucei	geranylgeranyl transferase type II beta subunit, putative	0.0056	0.0328	0.0995
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0054	0.0303	0.0267
Loa Loa (eye worm)	TATA binding protein associated factor	0.0054	0.0303	0.0303
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0054	0.0303	0.0745
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0054	0.0303	0.1798
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0054	0.0303	0.173
Plasmodium falciparum	protein farnesyltransferase subunit beta	0.0146	0.1246	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0054	0.0303	0.0745
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0146	0.1246	0.7762
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0181	0.16	1
Trichomonas vaginalis	type I geranylgeranyltransferase beta subunit, putative	0.0146	0.1246	0.7762
Echinococcus multilocularis	protein farnesyltransferase subunit beta	0.0146	0.1246	0.1214
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0054	0.0303	0.0303
Echinococcus multilocularis	geranylgeranyl transferase type I beta subunit	0.0181	0.16	0.1569
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0303	0.0303
Echinococcus granulosus	protein prenyltransferase alpha subunit	0.0046	0.0227	0.0191
Toxoplasma gondii	hypothetical protein	0.0088	0.065	0.4155
Plasmodium falciparum	geranylgeranyl transferase type2 beta subunit, putative	0.0056	0.0328	0.0995
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0146	0.1246	1
Echinococcus multilocularis	protein prenyltransferase alpha subunit	0.0046	0.0227	0.0191
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0054	0.0303	0.173
Trypanosoma cruzi	lanosterol synthase, putative	0.009	0.0675	0.4397
Trypanosoma brucei	Aminopeptidase M1, putative	0.0054	0.0303	0.0745
Toxoplasma gondii	aminopeptidase N, putative	0.0054	0.0303	0.0745
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0146	0.1246	0.1246
Schistosoma mansoni	protein farnesyltransferase alpha subunit	0.0134	0.1119	0.1063
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.1008	1	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Brugia malayi	Peptidase family M1 containing protein	0.0054	0.0303	0.0601
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0146	0.1246	0.7762
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0054	0.0303	0.0745
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0054	0.0303	0.0745
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0054	0.0303	0.0745
Plasmodium vivax	farnesyltransferase beta subunit, putative	0.0146	0.1246	1
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0134	0.1119	0.6956
Trypanosoma cruzi	aminopeptidase, putative	0.0054	0.0303	0.0745
Trypanosoma brucei	Aminopeptidase M1, putative	0.0054	0.0303	0.0745
Trypanosoma cruzi	geranylgeranyl transferase type II beta subunit, putative	0.0056	0.0328	0.0995
Plasmodium falciparum	geranylgeranyltransferase, putative	0.0056	0.0328	0.0995
Plasmodium vivax	geranylgeranyl transferase type2 beta subunit, putative	0.0056	0.0328	0.0995
Echinococcus multilocularis	geranylgeranyl transferase type 2 subunit alpha	0.0046	0.0227	0.0191
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0054	0.0303	0.0242
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0054	0.0303	0.0242
Brugia malayi	Peptidase family M1 containing protein	0.0054	0.0303	0.0601
Schistosoma mansoni	protein farnesyltransferase subunit beta	0.0146	0.1246	0.1191
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0328	0.0328
Mycobacterium ulcerans	aminopeptidase N PepN	0.0054	0.0303	0.5
Echinococcus multilocularis	protein farnesyltransferase alpha subunit	0.0134	0.1119	0.1086
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0054	0.0303	0.173
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0146	0.1246	1
Echinococcus granulosus	geranylgeranyl transferase type 2 subunit alpha	0.0046	0.0227	0.0191
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0146	0.1246	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Trypanosoma cruzi	aminopeptidase, putative	0.0054	0.0303	0.0745
Echinococcus multilocularis	aminopeptidase N	0.0054	0.0303	0.0267
Echinococcus granulosus	geranylgeranyl transferase type I beta subunit	0.0181	0.16	0.1569
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0134	0.1119	0.6956
Plasmodium vivax	geranylgeranyltransferase, putative	0.0056	0.0328	0.0995
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0056	0.0328	0.0995
Trypanosoma brucei	protein farnesyltransferase beta subunit	0.0146	0.1246	1
Giardia lamblia	Prenyltransferase	0.0146	0.1246	1
Toxoplasma gondii	aminopeptidase N protein	0.0054	0.0303	0.0745
Trypanosoma brucei	lanosterol synthase	0.009	0.0675	0.4397
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0088	0.065	0.3996
Brugia malayi	TATA binding protein associated factor	0.0054	0.0303	0.0601
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0146	0.1246	0.7762
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0046	0.0227	0.0227
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.009	0.0675	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0056	0.0328	0.0995
Leishmania major	protein farnesyltransferase alpha subunit, putative	0.0046	0.0227	0.1064
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0054	0.0303	0.1798
Onchocerca volvulus		0.0054	0.0303	1
Trichomonas vaginalis	geranylgeranyl transferase type beta subunit, putative	0.0146	0.1246	0.7762
Echinococcus granulosus	protein farnesyltransferase subunit beta	0.0146	0.1246	0.1214
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0181	0.16	0.3529
Leishmania major	geranylgeranyltransferase, putative	0.0056	0.0328	0.1953
Loa Loa (eye worm)	aminopeptidase N	0.0054	0.0303	0.0303
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.009	0.0677	0.4413
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.1008	1	1
Trichomonas vaginalis	protein farnesyltransferase beta subunit, putative	0.0056	0.0328	0.1959
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0054	0.0303	0.0745
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0134	0.1119	0.2442
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0046	0.0227	0.1318
Entamoeba histolytica	aminopeptidase, putative	0.0054	0.0303	0.0553
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0134	0.1119	0.1119
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Trichomonas vaginalis	protein farnesyltransferase beta subunit, putative	0.0056	0.0328	0.1959
Giardia lamblia	Rab geranylgeranyltransferase	0.0056	0.0328	0.0995
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0303	0.0303
Brugia malayi	hypothetical protein	0.0054	0.0303	0.0601
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0046	0.0227	0.0166
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0027	0.0037	0.0037
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Brugia malayi	hypothetical protein	0.0054	0.0303	0.0601
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0054	0.0303	0.0745
Echinococcus multilocularis	Rab geranylgeranyltransferase, beta subunit	0.0056	0.0328	0.0293
Mycobacterium ulcerans	aminopeptidase N PepN	0.0054	0.0303	0.5
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0054	0.0303	0.173
Trypanosoma cruzi	lanosterol synthase, putative	0.009	0.0675	0.4397
Onchocerca volvulus		0.0054	0.0303	1
Entamoeba histolytica	geranylgeranyl transferase beta subunit	0.0181	0.16	1
Echinococcus granulosus	aminopeptidase N	0.0054	0.0303	0.0267
Leishmania major	farnesyltransferase beta subunit	0.0146	0.1246	1
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0046	0.0227	0.0429
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0054	0.0303	0.0745
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0134	0.1119	0.6956
Trypanosoma cruzi	hypothetical protein, conserved	0.0056	0.0328	0.0995
Brugia malayi	Peptidase family M1 containing protein	0.0054	0.0303	0.0601
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0054	0.0303	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0303	0.0303
Entamoeba histolytica	protein farnesyltransferase alpha subunit, putative	0.0134	0.1119	0.6494
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0328	0.0328
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.0181	0.16	0.1547
Plasmodium vivax	prenyltransferase alpha subunit, putative	0.0134	0.1119	0.8748
Brugia malayi	hypothetical protein	0.0464	0.4467	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0054	0.0303	0.1798

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 1.16 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 1.73 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 2.38 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 3 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 10 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 97 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 1.48	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 3 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 10 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 97 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 102 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.58	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.26125 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL580064
Search by GSK

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 599392