TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 545.067 | Formula: C29H37ClN2O6
H donors: 2 H acceptors: 5 LogP: 3.8 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccccc1C(c1cc(Cl)ccc1N(C(=O)CCC(=O)N1CCC(CC1)C(=O)O)CC(C)(C)C)O
InChi: 1S/C29H37ClN2O6/c1-29(2,3)18-32(26(34)12-11-25(33)31-15-13-19(14-16-31)28(36)37)23-10-9-20(30)17-22(23)27(35)21-7-5-6-8-24(21)38-4/h5-10,17,19,27,35H,11-16,18H2,1-4H3,(H,36,37)
InChiKey: OJERQCMUTJNFNE-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	farnesyl-diphosphate farnesyltransferase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania braziliensis	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma congolense	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma congolense	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma cruzi	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma cruzi	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma brucei	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania mexicana	farnesyltransferase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Candida albicans	squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma brucei gambiense	farnesyltransferase, putative,squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania donovani	farnesyltransferase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Candida albicans	squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania infantum	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania major	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma congolense	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470

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
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0018	0.0165	0.0123
Echinococcus multilocularis	ecdysone induced protein 78C	0.0018	0.0165	0.0144
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.0094	0.2538	0.3525
Echinococcus multilocularis	lamin	0.0027	0.045	0.0429
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0107	0.016
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.0165	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0165	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0165	0.0246
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.1141	0.2191
Trypanosoma brucei	protein kinase, putative	0.0051	0.1187	0.1322
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0165	0.0246
Schistosoma mansoni	coup transcription factor	0.0018	0.0165	0.0123
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0505	0.0484
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0539	0.0518
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.0165	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0094	0.2538	0.3769
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.0165	0.0246
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.0165	0.0123
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0107	0.012
Echinococcus granulosus	ecdysone induced protein 78C	0.0018	0.0165	0.0144
Onchocerca volvulus		0.0049	0.1141	0.1449
Echinococcus granulosus	geminin	0.0168	0.4827	0.4815
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0107	0.0086
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0107	0.016
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.023	0.6736	1
Echinococcus granulosus	lamin	0.0027	0.045	0.0429
Schistosoma mansoni	lamin	0.0027	0.045	0.0727
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0107	0.0086
Trypanosoma brucei	squalene synthase, putative	0.0303	0.8978	1
Echinococcus multilocularis	Squalene phytoene synthase	0.0094	0.2538	0.2522
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0018	0.0165	0.0123
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.045	0.0669
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.1187	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.045	0.0669
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.1187	0.1322
Echinococcus multilocularis	musashi	0.0027	0.045	0.0429
Onchocerca volvulus		0.003	0.0539	0.0555
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0107	0.012
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.1187	0.1322
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0107	0.012
Brugia malayi	Pre-SET motif family protein	0.0207	0.6014	0.8929
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0165	0.0246
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0018	0.0165	0.0144
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.1187	0.1168
Echinococcus multilocularis	lamin dm0	0.0027	0.045	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0007	0.001
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1141	0.1694
Loa Loa (eye worm)	hypothetical protein	0.003	0.0539	0.08
Schistosoma mansoni	intermediate filament proteins	0.0027	0.045	0.0727
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.0165	0.0144
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.0165	0.0246
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.3489	0.3474
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0018	0.0165	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0007	0.001
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.1187	0.1168
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0107	0.0086
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0143	0.4032	0.4019
Schistosoma mansoni	RAR-like nuclear receptor	0.0018	0.0165	0.0123
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0539	0.0915
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.1187	0.1322
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0165	0.0246
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.0165	0.0246
Onchocerca volvulus		0.0235	0.6897	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.0165	0.0246
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.045	0.0669
Trypanosoma cruzi	phytoene synthase, putative	0.0094	0.2538	0.2827
Leishmania major	hypothetical protein, conserved	0.0094	0.2538	0.2827
Onchocerca volvulus		0.0027	0.045	0.0423
Brugia malayi	photoreceptor-specific nuclear receptor	0.0018	0.0165	0.0246
Schistosoma mansoni	hypothetical protein	0.0094	0.2538	0.5151
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.0165	0.0246
Trichomonas vaginalis	set domain proteins, putative	0.0235	0.6897	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.0165	0.0246
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0107	0.0086
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0165	0.0246
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.0165	0.0246
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0018	0.0165	0.0123
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.1187	0.1168
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0018	0.0165	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0165	0.0246
Brugia malayi	ecdysteroid receptor	0.0018	0.0165	0.0246
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0018	0.0165	0.0123
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1187	0.1322
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.1187	0.1763
Schistosoma mansoni	nuclear hormone receptor	0.0018	0.0165	0.0123
Leishmania major	squalene synthase, putative	0.0303	0.8978	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0018	0.0165	0.0144
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.1187	0.1322
Echinococcus granulosus	FTZ F1 alpha	0.0018	0.0165	0.0144
Schistosoma mansoni	hypothetical protein	0.0168	0.4827	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.0165	0.0246
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0539	0.0915
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.0165	0.0246
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.045	0.0669
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.1187	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0539	0.3997
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0107	0.016
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.1187	0.2288
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.0165	0.0246
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0107	0.0086
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0107	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0165	0.0246
Onchocerca volvulus		0.0027	0.045	0.0423
Brugia malayi	Pre-SET motif family protein	0.003	0.0539	0.08
Schistosoma mansoni	thyroid hormone receptor	0.0143	0.4032	0.8316
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0066	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0435	0.0646
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0018	0.0165	0.0144
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0018	0.0165	0.0144
Schistosoma mansoni	lamin	0.0027	0.045	0.0727
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0018	0.0165	0.0123
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0107	0.5
Brugia malayi	intermediate filament protein	0.0027	0.045	0.0669
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1187	0.1322
Echinococcus multilocularis	FTZ F1 alpha	0.0018	0.0165	0.0144
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0018	0.0165	0.0144
Echinococcus granulosus	intermediate filament protein	0.0027	0.045	0.0429
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.1187	0.1168
Schistosoma mansoni	thyroid hormone receptor	0.0143	0.4032	0.8316
Echinococcus granulosus	lamin dm0	0.0027	0.045	0.0429
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.6014	0.8929
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0107	0.012
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0539	0.0518
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	0.0094	0.2538	1
Echinococcus granulosus	Squalene phytoene synthase	0.0094	0.2538	0.2522
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0107	0.012
Brugia malayi	MAP kinase sur-1	0.0051	0.1187	0.1763
Echinococcus multilocularis	geminin	0.0168	0.4827	0.4815
Brugia malayi	nuclear hormone receptor	0.0018	0.0165	0.0246
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.0165	0.0246
Brugia malayi	steroid hormone receptor	0.0018	0.0165	0.0246
Mycobacterium ulcerans	phytoene synthase, CrtB	0.0094	0.2538	1
Plasmodium vivax	SET domain protein, putative	0.003	0.0539	1
Trypanosoma cruzi	squalene synthase, putative	0.0303	0.8978	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0018	0.0165	0.0144
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.0165	0.0246
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0165	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0022	0.0033
Schistosoma mansoni	hypothetical protein	0.0125	0.3489	0.7165
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0165	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0165	0.0246
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.0165	0.0144
Echinococcus multilocularis	tumor protein p63	0.0336	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0165	0.0246
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.0165	0.0144
Trypanosoma cruzi	squalene synthase, putative	0.0303	0.8978	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.0165	0.0246
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0539	0.0518
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0018	0.0165	0.0144
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.0165	0.0246
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.0165	0.0246
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.0165	0.0246
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0066	0.0098
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0539	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0165	0.0246
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0165	0.0246
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.1187	0.1322
Schistosoma mansoni	hypothetical protein	0.0168	0.4827	1
Brugia malayi	follicle stimulating hormone receptor	0.023	0.6736	1
Brugia malayi	nuclear receptor NHR-88	0.0018	0.0165	0.0246
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.3489	0.3474
Schistosoma mansoni	retinoic acid receptor RXR	0.0018	0.0165	0.0123
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0539	0.0915
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0018	0.0165	0.0144

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.7 nM	Inhibition of squalene synthase	ChEMBL.	21353782

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: CHEMBL1685014

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 1504228