TDR Targets

Basic information

Technical information

TDR Targets ID: 1589743
Name: 5-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]- hydroxymethyl]-5H-thiophen-2-one
MW: 230.281 | Formula: C10H14O4S
H donors: 1 H acceptors: 2 LogP: 0.44 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C=CC(S1)[C@H]([C@@H]1COC(O1)(C)C)O
InChi: 1S/C10H14O4S/c1-10(2)13-5-6(14-10)9(12)7-3-4-8(11)15-7/h3-4,6-7,9,12H,5H2,1-2H3/t6-,7?,9-/m0/s1
InChiKey: PIBIEMXUMLFSFB-LXZQMHNESA-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

5-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxy-methyl]-5H-thiophen-2-one
NCI60_030713

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
Echinococcus multilocularis	neurogenic locus protein delta	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0028	0.2859	0.5
Echinococcus granulosus	protein jagged 1	0.0018	0.0107	0.0107
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0028	0.2859	0.5
Echinococcus granulosus	neurogenic locus notch protein 4	0.0018	0.0107	0.0107
Echinococcus granulosus	protein jagged 2	0.0018	0.0107	0.0107
Brugia malayi	EGF-like domain containing protein	0.0018	0.0107	0.0107
Echinococcus granulosus	fibropellin Ia	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Brugia malayi	EGF-like domain containing protein	0.0018	0.0107	0.0107
Schistosoma mansoni	notch	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0028	0.2859	0.2859
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Onchocerca volvulus		0.0054	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0054	1	1
Brugia malayi	Blistered cuticle protein 3	0.0054	1	1
Onchocerca volvulus		0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Leishmania major	p450 reductase, putative	0.0028	0.2859	1
Schistosoma mansoni	septate junction protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Echinococcus granulosus	protein jagged 2	0.0018	0.0107	0.0107
Echinococcus multilocularis	peroxidasin	0.0054	1	1
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0028	0.2859	0.2859
Echinococcus granulosus	peroxidasin	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0028	0.2859	0.2859
Plasmodium falciparum	nitric oxide synthase, putative	0.0028	0.2859	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Onchocerca volvulus	Chorion peroxidase homolog	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0054	1	1
Echinococcus multilocularis	protein jagged 2	0.0018	0.0107	0.0107
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0018	0.0107	0.0107
Echinococcus granulosus	notch	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Brugia malayi	Cadherin domain containing protein	0.0018	0.0107	0.0107
Brugia malayi	Muscle positioning protein 4	0.0018	0.0107	0.0107
Loa Loa (eye worm)	animal heme peroxidase	0.0054	1	1
Echinococcus granulosus	neural cadherin	0.0018	0.0107	0.0107
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0107	0.0107
Brugia malayi	EGF-like domain containing protein	0.0018	0.0107	0.0107
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1
Schistosoma mansoni	peroxidasin	0.0054	1	1
Brugia malayi	EGF-like domain containing protein	0.0018	0.0107	0.0107
Schistosoma mansoni	cell polarity protein	0.0018	0.0107	0.0107
Onchocerca volvulus	Peroxidase homolog	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Brugia malayi	Cadherin domain containing protein	0.0018	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.0018	0.0107	0.0107
Schistosoma mansoni	notch	0.0018	0.0107	0.0107
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0028	0.2859	0.5
Brugia malayi	EGF-like domain containing protein	0.0018	0.0107	0.0107
Schistosoma mansoni	slit	0.0018	0.0107	0.0107
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0107	0.0107
Onchocerca volvulus		0.0054	1	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Toxoplasma gondii	EGF family domain-containing protein	0.0018	0.0107	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0028	0.2859	0.5
Giardia lamblia	Nitric oxide synthase, inducible	0.0025	0.2009	1
Brugia malayi	EGF-like domain containing protein	0.0018	0.0107	0.0107
Echinococcus granulosus	protein jagged 1	0.0018	0.0107	0.0107
Brugia malayi	Delta serrate ligand family protein	0.0018	0.0107	0.0107
Brugia malayi	FAD binding domain containing protein	0.0028	0.2859	0.2859
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0028	0.2859	0.5
Brugia malayi	notch-like transmembrane receptor	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0028	0.2859	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1
Brugia malayi	Peroxidasin	0.0054	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0018	0.0107	0.0107
Schistosoma mansoni	notch	0.0018	0.0107	0.0107
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0107	0.0107
Echinococcus multilocularis	slit 2 protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0054	1	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0028	0.2859	0.2859
Echinococcus granulosus	neurogenic locus notch protein	0.0018	0.0107	0.0107
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0028	0.2859	1
Loa Loa (eye worm)	notch protein	0.0018	0.0107	0.0107
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0028	0.2859	0.5
Onchocerca volvulus	Peroxidase homolog	0.0054	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1
Schistosoma mansoni	peroxidasin	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.0018	0.0107	0.0107
Echinococcus granulosus	slit 2 protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0028	0.2859	0.5
Echinococcus granulosus	delta-like protein 1	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0054	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0018	0.0107	0.0107
Brugia malayi	GCC2 and GCC3 family protein	0.0018	0.0107	0.0107
Echinococcus multilocularis	notch	0.0018	0.0107	0.0107
Giardia lamblia	Hypothetical protein	0.0025	0.2009	1
Schistosoma mansoni	notch	0.0018	0.0107	0.0107
Brugia malayi	EGF-like domain containing protein	0.0018	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.0018	0.0107	0.0107
Echinococcus multilocularis	protein jagged 1	0.0018	0.0107	0.0107
Echinococcus granulosus	neurogenic locus notch protein	0.0018	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.0018	0.0107	0.0107
Schistosoma mansoni	notch	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Chlamydia trachomatis	sulfite reductase	0.0017	0	0.5
Schistosoma mansoni	cytochrome P450 reductase	0.0028	0.2859	0.2859
Brugia malayi	flavodoxin family protein	0.0028	0.2859	0.2859
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Schistosoma mansoni	notch	0.0018	0.0107	0.0107
Trichomonas vaginalis	sulfite reductase, putative	0.0028	0.2859	1
Echinococcus granulosus	neurogenic locus protein delta	0.0018	0.0107	0.0107
Brugia malayi	Animal haem peroxidase family protein	0.0054	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0028	0.2859	1
Onchocerca volvulus	Dual oxidase homolog	0.0054	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0107	0.0107
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0028	0.2859	0.2859
Echinococcus multilocularis	fibropellin Ia	0.0018	0.0107	0.0107
Echinococcus multilocularis	neural cadherin	0.0018	0.0107	0.0107
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	Notch2	0.0018	0.0107	0.0107
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0028	0.2859	0.2859
Echinococcus multilocularis	protein jagged 1	0.0018	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.0018	0.0107	0.0107
Loa Loa (eye worm)	animal heme peroxidase	0.0054	1	1
Schistosoma mansoni	laminin gamma-3 chain	0.0018	0.0107	0.0107
Onchocerca volvulus	Peroxidasin homolog	0.0054	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0018	0.0107	0.0107
Trypanosoma cruzi	p450 reductase, putative	0.0028	0.2859	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.059	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.742	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.727	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.716	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.682	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.674	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.655	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.649	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.579	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.562	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.554	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1982598

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 1589743