TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.455 | Formula: C19H22N2O2S
H donors: 1 H acceptors: 2 LogP: 3.14 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=S(=O)(c1ccc(cc1)c1ccccc1)NC1CN2CCC1CC2
InChi: 1S/C19H22N2O2S/c22-24(23,20-19-14-21-12-10-17(19)11-13-21)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-9,17,19-20H,10-14H2
InChiKey: JPURTRFXGDANGB-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
Rattus norvegicus	Squalene synthetase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	squalene synthase, putative	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
Trypanosoma brucei gambiense	farnesyltransferase, putative,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
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
Trypanosoma cruzi	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 brucei	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
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 braziliensis	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

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
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.003	0.004
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0148	0.037
Echinococcus granulosus	neuroligin	0.0011	0.0147	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0148	0.037
Loa Loa (eye worm)	acetylcholinesterase 1	0.0068	0.1371	0.3805
Brugia malayi	Carboxylesterase family protein	0.0068	0.1371	0.3805
Schistosoma mansoni	nuclear receptor	0.0005	0.0016	0.0016
Schistosoma mansoni	acetylcholinesterase	0.0011	0.0147	0.0147
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0148	0.037
Echinococcus granulosus	acetylcholinesterase	0.0068	0.1371	0.1357
Loa Loa (eye worm)	carboxylesterase	0.0068	0.1371	0.3805
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0011	0.0147	0.0147
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0148	0.0132
Schistosoma mansoni	hypothetical protein	0.0094	0.1949	0.1949
Echinococcus granulosus	acetylcholinesterase	0.0068	0.1371	0.1357
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0148	0.0148
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0148	0.037
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0368
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0069	0.1398	0.6943
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0005	0.0016	0.0016
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0148	0.037
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0169	0.3576	1
Schistosoma mansoni	hypothetical protein	0.0193	0.4083	0.4083
Schistosoma mansoni	nuclear receptor nhr-48	0.0005	0.0016	0.0016
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0148	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0148	0.037
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0148	0.0148
Onchocerca volvulus		0.0011	0.0148	0.037
Brugia malayi	Carboxylesterase family protein	0.0011	0.0147	0.0368
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0148	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0148	0.037
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0074	0.0059
Onchocerca volvulus		0.0011	0.0147	0.0368
Trypanosoma cruzi	squalene synthase, putative	0.0303	0.6476	1
Brugia malayi	Carboxylesterase family protein	0.0068	0.1371	0.3805
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0148	0.0148
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0148	0.037
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0011	0.0147	0.0147
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0148	0.037
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0074	0.0059
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0148	0.037
Brugia malayi	steroid hormone receptor	0.0011	0.0148	0.037
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0148	0.0132
Echinococcus granulosus	Squalene phytoene synthase	0.0094	0.1949	0.1936
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0148	0.0132
Brugia malayi	hypothetical protein	0.0011	0.0147	0.0368
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0069	0.1398	0.6943
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0148	0.037
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0074	0.0059
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0069	0.1403	0.1403
Trypanosoma cruzi	squalene synthase, putative	0.0303	0.6476	1
Schistosoma mansoni	hypothetical protein	0.0465	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.0016	0.0016
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0169	0.3576	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0102
Schistosoma mansoni	gliotactin	0.0011	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1371	0.3805
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1371	0.3805
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0148	0.0148
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0148	0.0148
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0069	0.1398	0.1384
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0148	0.037
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0148	0.037
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0148	0.037
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.003	0.004
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0011	0.0147	0.0147
Schistosoma mansoni	aldehyde dehydrogenase	0.0069	0.1398	0.1398
Onchocerca volvulus		0.0033	0.0608	0.1661
Echinococcus multilocularis	para nitrobenzyl esterase	0.0011	0.0147	0.0131
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0148	0.0132
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0148	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0148	0.037
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0011	0.0147	0.0131
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0148	0.037
Schistosoma mansoni	serine/threonine protein kinase	0.0169	0.3576	0.3576
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0148	0.0148
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0148	0.0132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0148	0.037
Echinococcus multilocularis	Squalene phytoene synthase	0.0094	0.1949	0.1936
Trichomonas vaginalis	spcc417.12 protein, putative	0.0011	0.0147	1
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0608	0.1661
Mycobacterium ulcerans	phytoene synthase, CrtB	0.0094	0.1949	1
Brugia malayi	nuclear receptor RXR	0.0006	0.003	0.004
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0148	0.037
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0169	0.3576	1
Loa Loa (eye worm)	carboxylesterase	0.0011	0.0147	0.0368
Schistosoma mansoni	BC026374 protein (S09 family)	0.0011	0.0147	0.0147
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0148	0.0132
Onchocerca volvulus		0.0011	0.0147	0.0368
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0011	0.0147	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1949	0.5428
Schistosoma mansoni	coup transcription factor	0.0011	0.0148	0.0148
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.003	0.0014
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0068	0.1371	0.1371
Echinococcus multilocularis	neuroligin	0.0011	0.0147	0.0131
Onchocerca volvulus		0.0011	0.0147	0.0368
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0148	0.0132
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0608	0.1661
Schistosoma mansoni	nuclear receptor	0.0005	0.0016	0.0016
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0148	0.0148
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0368
Echinococcus granulosus	carboxylesterase 5A	0.0068	0.1371	0.1357
Brugia malayi	hypothetical protein	0.0006	0.003	0.004
Leishmania major	squalene synthase, putative	0.0303	0.6476	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0148	0.037
Loa Loa (eye worm)	hypothetical protein	0.0006	0.003	0.004
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	0.0094	0.1949	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0148	0.037
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.0094	0.1949	0.5428
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0148	0.0132
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0011	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0006	0.003	0.004
Brugia malayi	nuclear hormone receptor	0.0011	0.0148	0.037
Schistosoma mansoni	cpg binding protein	0.0033	0.0608	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0368
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0.0148	0.037
Echinococcus multilocularis	geminin	0.0193	0.4083	0.4074
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0148	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0148	0.037
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0148	0.0132
Brugia malayi	ecdysteroid receptor	0.0011	0.0148	0.037
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0074	0.0074
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0011	0.0147	0.0131
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0148	0.037
Echinococcus multilocularis	dnaJ subfamily B	0.0465	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0011	0.0147	0.0131
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0148	0.0132
Onchocerca volvulus		0.0011	0.0147	0.0368
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0148	0.037
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0169	0.3576	0.3566
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0169	0.3576	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0069	0.1398	1
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0148	0.037
Leishmania major	hypothetical protein, conserved	0.0094	0.1949	0.1084
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.003	0.003
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0005	0.0016	0.0016
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0148	0.037
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0148	0.037
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0148	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0368
Echinococcus granulosus	para nitrobenzyl esterase	0.0011	0.0147	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0148	0.037
Brugia malayi	Carboxylesterase family protein	0.0011	0.0147	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0368
Onchocerca volvulus		0.0011	0.0147	0.0368
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0148	0.0148
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0169	0.3576	0.3566
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0118	0.0286
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0148	0.0132
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.003	0.004
Echinococcus multilocularis	acetylcholinesterase	0.0068	0.1371	0.1357
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0.0148	0.037
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0148	0.037
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0148	0.037
Echinococcus multilocularis	cpg binding protein	0.0034	0.0648	0.0633
Brugia malayi	Carboxylesterase family protein	0.0011	0.0147	0.0368
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0148	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0368
Echinococcus multilocularis	acetylcholinesterase	0.0068	0.1371	0.1357
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0148	0.037
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0074	0.0059
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0148	0.0148
Schistosoma mansoni	cpg binding protein	0.0034	0.0648	0.0648
Brugia malayi	Carboxylesterase family protein	0.0011	0.0147	0.0368
Echinococcus granulosus	cpg binding protein	0.0034	0.0648	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0006	0.003	0.004
Trypanosoma brucei	squalene synthase, putative	0.0303	0.6476	0.5
Loa Loa (eye worm)	hypothetical protein	0.0006	0.003	0.004
Schistosoma mansoni	zinc finger protein	0.0005	0.0016	0.0016
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.003	0.003
Brugia malayi	hypothetical protein	0.0006	0.003	0.004
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0148	0.0132
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0011	0.0147	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0069	0.1398	0.1398
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.003	0.0014
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0069	0.1398	0.6943
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0069	0.1398	0.6943
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0102
Schistosoma mansoni	cpg binding protein	0.0034	0.0648	0.0648
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0069	0.1398	0.1384
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0115	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0006	0.003	0.004
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0148	0.037
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0148	0.037
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0148	0.0148
Brugia malayi	Protein kinase domain containing protein	0.0169	0.3576	1
Schistosoma mansoni	hypothetical protein	0.0193	0.4083	0.4083
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0.0148	0.037
Echinococcus multilocularis	carboxylesterase 5A	0.0068	0.1371	0.1357
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0148	0.0148
Echinococcus granulosus	geminin	0.0193	0.4083	0.4074
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0148	0.037
Loa Loa (eye worm)	carboxylesterase	0.0011	0.0147	0.0368
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.0016	0.0016

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 2.5 uM	In vitro inhibition against rat microsomal squalene synthase (SS)	ChEMBL.	8709131
IC50 (binding)	> 2.5 uM	In vitro inhibition against rat microsomal squalene synthase (SS)	ChEMBL.	8709131

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

No external resources registered for this compound

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 168005