TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 501.66 | Formula: C31H39N3O3
H donors: 2 H acceptors: 1 LogP: 5.82 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1c(cccc1OC)C=CC(=NC1CCC(CC1)CN1CCC(CC1)c1c[nH]c2c1cccc2)O
InChi: 1S/C31H39N3O3/c1-36-29-9-5-6-24(31(29)37-2)12-15-30(35)33-25-13-10-22(11-14-25)21-34-18-16-23(17-19-34)27-20-32-28-8-4-3-7-26(27)28/h3-9,12,15,20,22-23,25,32H,10-11,13-14,16-19,21H2,1-2H3,(H,33,35)
InChiKey: HJYBRLCKEGVZRX-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
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Treponema pallidum	heat shock protein 90	0.0025	0.6604	0.5
Trichomonas vaginalis	heat shock protein, putative	0.0025	0.6604	0.5805
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0025	0.6604	0.5805
Trypanosoma brucei	heat shock protein, putative	0.0031	0.908	0.8863
Plasmodium falciparum	basic transcription factor 3b, putative	0.0034	1	1
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Trichomonas vaginalis	conserved hypothetical protein	0.0034	1	1
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Trypanosoma cruzi	heat shock protein 90, putative	0.0025	0.6604	0.5805
Echinococcus granulosus	transcription factor btf3	0.0034	1	1
Schistosoma mansoni	transcription factor btf3	0.0034	1	1
Toxoplasma gondii	heat shock protein HSP90	0.0031	0.908	0.8863
Echinococcus multilocularis	transcription factor btf3	0.0034	1	1
Trypanosoma brucei	heat shock protein, putative	0.0031	0.908	0.8863
Mycobacterium ulcerans	heat shock protein 90	0.0025	0.6604	0.5
Trichomonas vaginalis	endoplasmin, putative	0.0019	0.4381	0.3058
Trichomonas vaginalis	heat shock protein, putative	0.0025	0.6604	0.5805
Trypanosoma brucei	heat shock protein, putative	0.0031	0.908	0.8863
Loa Loa (eye worm)	hypothetical protein	0.0022	0.5271	0.5271
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0025	0.6604	0.5
Entamoeba histolytica	hypothetical protein	0.0034	1	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0025	0.6604	0.5805
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Loa Loa (eye worm)	heat shock protein 75	0.0013	0.1905	0.1905
Schistosoma mansoni	endoplasmin	0.0031	0.908	0.898
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Echinococcus granulosus	endoplasmin	0.0025	0.6604	0.5805
Trypanosoma brucei	transcription factor BTF3, putative	0.0034	1	1
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Trypanosoma brucei	Heat shock protein 83, putative	0.0031	0.908	0.8863
Trichomonas vaginalis	heat shock protein, putative	0.0019	0.4381	0.3058
Plasmodium vivax	heat shock protein 86, putative	0.0031	0.908	0.8863
Schistosoma mansoni	heat shock protein	0.0031	0.908	0.898
Plasmodium falciparum	heat shock protein 90	0.0031	0.908	0.8863
Toxoplasma gondii	heat shock protein 90, putative	0.0031	0.908	0.8863
Brugia malayi	Hsp90 protein	0.0013	0.1905	0.1905
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Loa Loa (eye worm)	ICD-1 protein	0.0034	1	1
Schistosoma mansoni	endoplasmin	0.0031	0.908	0.898
Trichomonas vaginalis	conserved hypothetical protein	0.0034	1	1
Schistosoma mansoni	heat shock protein	0.0031	0.908	0.898
Schistosoma mansoni	heat shock protein	0.0013	0.1905	0.1027
Onchocerca volvulus		0.0022	0.5271	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0031	0.908	1
Trypanosoma brucei	heat shock protein, putative	0.0031	0.908	0.8863
Echinococcus granulosus	heat shock protein 90	0.0025	0.6604	0.5805
Brugia malayi	Endoplasmin precursor	0.0031	0.908	0.908
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Onchocerca volvulus		0.0022	0.5271	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0025	0.6604	0.5805
Onchocerca volvulus		0.0022	0.5271	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0025	0.6604	0.5805
Trichomonas vaginalis	conserved hypothetical protein	0.0034	1	1
Leishmania major	basic transcription factor 3a, putative	0.0034	1	1
Echinococcus multilocularis	heat shock protein 90	0.0025	0.6604	0.5805
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Entamoeba histolytica	heat shock protein 90, putative	0.0031	0.908	0.8863
Loa Loa (eye worm)	endoplasmin	0.0031	0.908	0.908
Entamoeba histolytica	heat shock protein 90, putative	0.0031	0.908	0.8863
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Echinococcus multilocularis	endoplasmin	0.0025	0.6604	0.5805
Trypanosoma brucei	heat shock protein, putative	0.0031	0.908	0.8863
Trypanosoma cruzi	Heat shock protein 83, putative	0.0031	0.908	0.8863
Brugia malayi	heat shock protein 90	0.0031	0.908	0.908
Schistosoma mansoni	hypothetical protein	0.0022	0.5271	0.4758
Toxoplasma gondii	NAC domain-containing protein	0.0034	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0031	0.908	0.8863
Trypanosoma brucei	heat shock protein 90, putative	0.0031	0.908	0.8863
Trypanosoma brucei	heat shock protein, putative	0.0031	0.908	0.8863
Plasmodium vivax	basic transcription factor 3b, putative	0.0034	1	1
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Trypanosoma cruzi	heat shock protein 90, putative	0.0019	0.4099	0.271
Echinococcus granulosus	heat shock protein 90	0.0031	0.908	0.8863
Brugia malayi	Muscle positioning protein 4	0.0022	0.5271	0.5271
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Onchocerca volvulus		0.0022	0.5271	1
Trichomonas vaginalis	heat shock protein, putative	0.0031	0.908	0.8863
Loa Loa (eye worm)	DOMON domain-containing protein	0.0022	0.5271	0.5271
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.0031	0.908	0.8863
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0025	0.6604	0.5
Trypanosoma brucei	heat shock protein, putative	0.0031	0.908	0.8863
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0025	0.6604	0.5
Entamoeba histolytica	transcription factor BTF3, putative	0.0034	1	1
Echinococcus multilocularis	heat shock protein	0.0031	0.908	0.8863
Leishmania major	heat shock protein 83-1	0.0031	0.908	0.8863
Trypanosoma cruzi	heat shock protein 85, putative	0.0031	0.908	0.8863
Plasmodium falciparum	endoplasmin, putative	0.0019	0.4381	0.3058
Trypanosoma cruzi	heat shock protein 85, putative	0.0031	0.908	0.8863
Trypanosoma cruzi	heat shock protein 90, putative	0.0031	0.908	0.8863
Loa Loa (eye worm)	hypothetical protein	0.0022	0.5271	0.5271
Brugia malayi	SEA domain containing protein	0.0022	0.5271	0.5271
Loa Loa (eye worm)	heat shock protein 90	0.0031	0.908	0.908
Plasmodium vivax	endoplasmin, putative	0.0031	0.908	0.8863
Echinococcus multilocularis	heat shock protein 90	0.0031	0.908	0.8863
Trypanosoma brucei	heat shock protein, putative	0.0031	0.908	0.8863
Onchocerca volvulus		0.0022	0.5271	1
Echinococcus granulosus	heat shock protein	0.0031	0.908	0.8863

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 1.83 %	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)	= 2.37 %	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)	= 14.23 %	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)	= 37 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 40 %	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)	= 5.97	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -1 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 37 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 40 %	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)	= 6.13	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.73996 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: CHEMBL587212
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 594134