TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 246.325 | Formula: C14H14O2S
H donors: 0 H acceptors: 1 LogP: 3.64 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1O[C@H]2[C@H]([C@@H]1Sc1ccccc1)CC=CC2
InChi: 1S/C14H14O2S/c15-14-13(17-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-7,11-13H,8-9H2/t11-,12-,13+/m1/s1
InChiKey: VHVFUVAZHGSGCT-UPJWGTAASA-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
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0294	0.0294
Schistosoma mansoni	Smad4	0.0008	0.0389	0.083
Echinococcus multilocularis	Smad4	0.0008	0.0389	0.1005
Onchocerca volvulus		0.0007	0.0294	0.1439
Echinococcus multilocularis	lamin	0.0028	0.2016	0.5214
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.1148	0.6071
Onchocerca volvulus		0.0028	0.2016	0.9873
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0271	0.0701
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0294	0.0546
Brugia malayi	MH2 domain containing protein	0.0008	0.0389	0.0389
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.1148	0.6071
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0389	0.1005
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0768	0.0768
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0389	0.083
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.3866	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	1	1
Echinococcus multilocularis	cpg binding protein	0.003	0.2176	0.5629
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.1756	1
Onchocerca volvulus		0.0028	0.2016	0.9873
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.1233	1
Schistosoma mansoni	cpg binding protein	0.003	0.2176	0.4647
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.3866	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0934	0.0934
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0007	0.0294	0.0294
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.1233	1
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0294	0.0546
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0294	0.0294
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.2016	0.2016
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.1148	0.6071
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0294	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0013	0.081	0.081
Loa Loa (eye worm)	hypothetical protein	0.0028	0.2016	0.2016
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.1756	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0768	0.0768
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.1756	0.1756
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0294	0.0294
Schistosoma mansoni	lamin	0.0028	0.2016	0.4304
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0007	0.0294	0.0294
Schistosoma mansoni	smad	0.0008	0.0389	0.083
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.3866	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0271	0.0701
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0389	0.083
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.3866	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0294	0.0294
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0294	0.0546
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0294	0.0203
Loa Loa (eye worm)	oxidoreductase	0.0007	0.0294	0.0294
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.1756	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.2016	0.2016
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0294	0.0546
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0294	0.0546
Schistosoma mansoni	lamin	0.0028	0.2016	0.4304
Echinococcus granulosus	smad	0.0008	0.0389	0.1005
Echinococcus granulosus	cpg binding protein	0.003	0.2176	0.5629
Onchocerca volvulus		0.0007	0.0294	0.1439
Echinococcus multilocularis	musashi	0.0028	0.2016	0.5214
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.1756	1
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.3866	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.1756	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1233	0.1233
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.1756	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0389	0.1005
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0389	0.1005
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1233	0.1233
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0389	0.0389
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.1756	0.4094
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0007	0.0294	0.076
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.1233	0.6617
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.1233	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0415	0.1073
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.1756	0.4094
Schistosoma mansoni	cpg binding protein	0.003	0.2176	0.4647
Onchocerca volvulus		0.0025	0.1756	0.8601
Schistosoma mansoni	cpg binding protein	0.0028	0.2042	0.436
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.4149	1
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.3866	0.8255
Echinococcus granulosus	lamin dm0	0.0028	0.2016	0.5214
Brugia malayi	MH2 domain containing protein	0.0008	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1756	0.1756
Brugia malayi	MH1 domain containing protein	0.0008	0.0389	0.0389
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.1148	0.6071
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.2016	0.2016
Onchocerca volvulus		0.0007	0.0294	0.1439
Brugia malayi	MH1 domain containing protein	0.0005	0.0075	0.0075
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0294	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0294	0.0294
Schistosoma mansoni	intermediate filament proteins	0.0028	0.2016	0.4304
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.1756	0.4094
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.3866	0.9265
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0075	0.0075
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0294	0.0294
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.1756	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.081	0.2096
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.1756	0.1756
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.1756	1
Echinococcus granulosus	lamin	0.0028	0.2016	0.5214
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.3866	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.3866	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0389	0.083
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1756	0.1756
Echinococcus multilocularis	smad	0.0008	0.0389	0.1005
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.1233	0.6421
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0294	0.0546
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0294	0.0294
Echinococcus granulosus	intermediate filament protein	0.0028	0.2016	0.5214
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.1756	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.1756	0.1756
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.3866	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0294	0.0294
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.3866	1
Brugia malayi	MH1 domain containing protein	0.0005	0.0075	0.0075
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0075	0.0075
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.3866	0.3866
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1233	0.1233
Onchocerca volvulus		0.0007	0.0294	0.1439
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.081	0.2096
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0007	0.0294	0.076
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.3866	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1233	0.1233
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.1756	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0389	0.083
Echinococcus multilocularis	lamin dm0	0.0028	0.2016	0.5214
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0934	0.0934
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1973	0.1973
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.3866	1
Brugia malayi	intermediate filament protein	0.0028	0.2016	0.2016
Brugia malayi	Smad1	0.0008	0.0389	0.0389
Echinococcus granulosus	Smad4	0.0008	0.0389	0.1005
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0415	0.1073
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0389	0.1005
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.3866	1
Brugia malayi	MAP kinase sur-1	0.005	0.3866	0.3866
Trypanosoma brucei	protein kinase, putative	0.005	0.3866	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0024	0.0051
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.3866	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.4683	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0294	0.0546
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0294	0.0546
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.1756	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.2042	0.2042
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1756	0.1756
Mycobacterium ulcerans	hypothetical protein	0.0025	0.1756	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0405	0.0405
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0271	0.0701
Onchocerca volvulus		0.0028	0.2042	1
Brugia malayi	MH1 domain containing protein	0.0008	0.0389	0.0389
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.3866	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0271	0.0579
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0294	0.0546
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.1756	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1233	0.1233
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.1756	1
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0415	0.0415
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.1756	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.3866	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	1	1
Schistosoma mansoni	acetyl-CoA synthetase	0.0007	0.0294	0.0627
Loa Loa (eye worm)	Smad1	0.0008	0.0389	0.0389
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0271	0.0701
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.3866	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.2042	0.2042
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0294	0.0203

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 18 uM	Antiproliferative activity against human T47D cells after 48 hrs by SRB assay	ChEMBL.	18789684
GI50 (functional)	= 21 uM	Antiproliferative activity against human WiDr cells after 48 hrs by SRB assay	ChEMBL.	18789684
GI50 (functional)	= 30 uM	Antiproliferative activity against human SW1573 cells after 48 hrs by SRB assay	ChEMBL.	18789684

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: CHEMBL519696

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 1018337