TDR Targets

Basic information

Technical information

TDR Targets ID: 608066
Name: 4-(3-methyl-2-pentylsulfanyl-1,3-thiazol-3-iu m-4-yl)benzene-1,2-diol
MW: 310.455 | Formula: C15H20NO2S2+
H donors: 2 H acceptors: 2 LogP: 4.67 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCSc1scc([n+]1C)c1ccc(c(c1)O)O
InChi: 1S/C15H19NO2S2/c1-3-4-5-8-19-15-16(2)12(10-20-15)11-6-7-13(17)14(18)9-11/h6-7,9-10H,3-5,8H2,1-2H3,(H-,17,18)/p+1
InChiKey: DRSLEYRDPDQVOI-UHFFFAOYSA-O

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

4-(3-methyl-2-pentylsulfanyl-thiazol-3-ium-4-yl)benzene-1,2-diol
4-[3-methyl-2-(pentylthio)-4-thiazol-3-iumyl]benzene-1,2-diol
4-[2-(amylthio)-3-methyl-thiazol-3-ium-4-yl]pyrocatechol
ZINC02346485
STOCK1S-20346

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	ATP-binding cassette protein subfamily C, member 5, putative	0.00423186	0.128652	1
Plasmodium vivax	multidrug resistance-associated protein 2, putative	0.000700517	0	0.5
Plasmodium falciparum	ABC transporter B family member 6, putative	0.000700517	0	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.000700517	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.000700517	0	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.00423186	0.128652	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.000700517	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0281493	1	1
Plasmodium vivax	ABC transporter B family member 5, putative	0.000700517	0	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.00423186	0.128652	1
Leishmania major	p-glycoprotein e	0.00423186	0.128652	1
Plasmodium vivax	ABC transporter B family member 3, putative	0.000700517	0	0.5
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0281493	1	1
Loa Loa (eye worm)	hypothetical protein	0.00422228	0.128303	0.128303
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.00423186	0.128652	1
Plasmodium vivax	multidrug resistance protein 2, putative	0.000700517	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.000700517	0	0.5
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.00423186	0.128652	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.000700517	0	0.5
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.000700517	0	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.000700517	0	0.5
Schistosoma mansoni	multidrug resistance protein	0.00423186	0.128652	1
Entamoeba histolytica	hypothetical protein	0.00423186	0.128652	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.00423186	0.128652	0.128652
Entamoeba histolytica	ATP-binding cassette protein, putative	0.00423186	0.128652	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.000700517	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0281493	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.000700517	0	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.00423186	0.128652	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.000700517	0	0.5
Toxoplasma gondii	hypothetical protein	0.0281493	1	1
Plasmodium falciparum	multidrug resistance-associated protein 1	0.000700517	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.000700517	0	0.5
Trypanosoma cruzi	multidrug resistance protein E, putative	0.00423186	0.128652	1
Mycobacterium tuberculosis	Iron-regulated transporter IrtA	0.000700517	0	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.000700517	0	0.5
Plasmodium falciparum	multidrug resistance protein 2	0.000700517	0	0.5
Trypanosoma cruzi	hypothetical protein	0.00353134	0.103131	0.801629
Trichomonas vaginalis	ABC transporter, putative	0.000700517	0	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.00423186	0.128652	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.00423186	0.128652	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.000700517	0	0.5
Entamoeba histolytica	multidrug resistance protein, putative	0.00423186	0.128652	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.000700517	0	0.5
Trichomonas vaginalis	abcb9, putative	0.000700517	0	0.5
Plasmodium falciparum	ABC transporter B family member 3, putative	0.000700517	0	0.5
Entamoeba histolytica	ABC transporter, putative	0.00423186	0.128652	1
Echinococcus granulosus	multidrug resistance associated protein 1	0.00423186	0.128652	1
Plasmodium vivax	ABC transporter B family member 4, putative	0.000700517	0	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.00423186	0.128652	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.000700517	0	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.000700517	0	0.5
Leishmania major	ABC-thiol transporter	0.00423186	0.128652	1
Plasmodium falciparum	ABC transporter B family member 4, putative	0.000700517	0	0.5
Plasmodium vivax	ABC transporter B family member 6, putative	0.000700517	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.00423186	0.128652	0.128652
Echinococcus multilocularis	multidrug resistance associated protein 4	0.00353134	0.103131	0.801629
Trichomonas vaginalis	ABC transporter, putative	0.000700517	0	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.000700517	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0281493	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.00423186	0.128652	1
Trichomonas vaginalis	ABC transporter, putative	0.000700517	0	0.5
Trypanosoma brucei	multidrug resistance protein E	0.00423186	0.128652	1
Loa Loa (eye worm)	hypothetical protein	0.00423186	0.128652	0.128652
Giardia lamblia	ABC transporter, putative	0.00423186	0.128652	1
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.00423186	0.128652	0.128652
Onchocerca volvulus		0.000700517	0	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.00423186	0.128652	1
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.000700517	0	0.5
Plasmodium vivax	multidrug resistance-associated protein 1, putative	0.000700517	0	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.000700517	0	0.5
Plasmodium falciparum	ABC transporter B family member 5, putative	0.000700517	0	0.5
Loa Loa (eye worm)	multidrug resistance-associated protein	0.00354093	0.10348	0.10348
Echinococcus multilocularis	multidrug resistance associated protein 7	0.00423186	0.128652	1
Schistosoma mansoni	multidrug resistance protein	0.00423186	0.128652	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.00423186	0.128652	1
Echinococcus granulosus	multidrug resistance associated protein 4	0.00353134	0.103131	0.801629
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.000700517	0	0.5
Trichomonas vaginalis	ABC transporter, putative	0.000700517	0	0.5
Schistosoma mansoni	multidrug resistance protein	0.00423186	0.128652	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.000700517	0	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.000700517	0	0.5
Plasmodium vivax	ABC transporter B family member 7, putative	0.000700517	0	0.5
Trypanosoma brucei	p-glycoprotein	0.00423186	0.128652	1
Plasmodium falciparum	multidrug resistance-associated protein 2	0.000700517	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.000700517	0	0.5
Echinococcus granulosus	multidrug resistance associated protein 7	0.00423186	0.128652	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.000700517	0	0.5
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.000700517	0	0.5
Plasmodium vivax	multidrug resistance protein 1, putative	0.000700517	0	0.5
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.000700517	0	0.5
Echinococcus multilocularis	multidrug resistance associated protein 1	0.00423186	0.128652	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.000700517	0	0.5
Mycobacterium tuberculosis	Probable drugs-transport transmembrane ATP-binding protein ABC transporter	0.000700517	0	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.000700517	0	0.5
Leishmania major	pentamidine resistance protein 1	0.00423186	0.128652	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.00423186	0.128652	1
Plasmodium falciparum	ABC transporter B family member 7, putative	0.000700517	0	0.5
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.000700517	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.000700517	0	0.5
Trichomonas vaginalis	abcb9, putative	0.000700517	0	0.5
Trichomonas vaginalis	taga, putative	0.000700517	0	0.5
Schistosoma mansoni	multidrug resistance protein	0.00423186	0.128652	1
Giardia lamblia	MRP-like ABC transporter	0.00423186	0.128652	1
Brugia malayi	ABC transporter transmembrane region family protein	0.00423186	0.128652	1
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.000700517	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.000700517	0	0.5
Plasmodium falciparum	multidrug resistance protein 1	0.000700517	0	0.5
Trichomonas vaginalis	abcb9, putative	0.000700517	0	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.000700517	0	0.5
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.000700517	0	0.5
Brugia malayi	multidrug resistance related protein 1	0.00423186	0.128652	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	> 100 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	> 100 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.2536 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.2536 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 0.3131 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.3131 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0.06504	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL585217
Search by Novartis-GNF Malaria Box

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 608066