TDR Targets

Basic information

Technical information

TDR Targets ID: 275987
Name: (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-5-m ethyl-4-oxo-1,3-thiazolidin-3-yl]hexanoic aci d
MW: 455.61 | Formula: C26H33NO4S
H donors: 1 H acceptors: 3 LogP: 6.83 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCC[C@H](N1C(=O)C(SC1c1cccc(c1)Oc1ccc(cc1)C(C)(C)C)C)C(=O)O
InChi: 1S/C26H33NO4S/c1-6-7-11-22(25(29)30)27-23(28)17(2)32-24(27)18-9-8-10-21(16-18)31-20-14-12-19(13-15-20)26(3,4)5/h8-10,12-17,22,24H,6-7,11H2,1-5H3,(H,29,30)/t17?,22-,24?/m0/s1
InChiKey: STLMIGJZAOXUKB-NZAVSEOKSA-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

(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-5-methyl-4-oxo-thiazolidin-3-yl]hexanoic acid
(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-5-methyl-4-oxo-3-thiazolidinyl]hexanoic acid
(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-keto-5-methyl-thiazolidin-3-yl]hexanoic acid

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	fibrillin 1	0.0489	0.0902	0.6078
Echinococcus multilocularis	glycoprotein Antigen 5	0.0311	0.0494	0.2893
Echinococcus multilocularis	protein jagged 2	0.0187	0.0211	0.0685
Schistosoma mansoni	laminin gamma-3 chain	0.0187	0.0211	0.0227
Loa Loa (eye worm)	hypothetical protein	0.2545	0.5595	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0311	0.0494	0.476
Mycobacterium ulcerans	UDP-N-acetylmuramyl tripeptide synthase	0.0418	0.0739	0.0258
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0311	0.0494	0.074
Schistosoma mansoni	hypothetical protein	0.0187	0.0211	0.0227
Echinococcus multilocularis	neurogenic locus notch protein	0.0187	0.0211	0.0685
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE)	0.1506	0.3223	0.0765
Mycobacterium tuberculosis	Possible ligase	0.0418	0.0739	0.0739
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0489	0.0902	0.1481
Loa Loa (eye worm)	hypothetical protein	0.0311	0.0494	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0902	0.1283
Echinococcus multilocularis	neurogenic locus notch protein	0.0187	0.0211	0.0685
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0311	0.0494	0.074
Brugia malayi	Trypsin family protein	0.0311	0.0494	0.0525
Echinococcus granulosus	slit 2 protein	0.0187	0.0211	0.1128
Echinococcus granulosus	delta-like protein 1	0.0187	0.0211	0.1128
Echinococcus granulosus	enteropeptidase	0.0311	0.0494	0.476
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0311	0.0494	0.074
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.2545	0.5595	1
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0311	0.0494	0.476
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Schistosoma mansoni	egf-like domain protein	0.0489	0.0902	0.1481
Echinococcus multilocularis	neural cadherin	0.0187	0.0211	0.0685
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0105	0.0024	0.0024
Schistosoma mansoni	hypothetical protein	0.0148	0.0123	0.0068
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0418	0.0739	0.7914
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0105	0.0024	0.0024
Schistosoma mansoni	notch	0.0187	0.0211	0.0227
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Schistosoma mansoni	hypothetical protein	0.0464	0.0844	0.1377
Echinococcus multilocularis	transmembrane protease serine 3	0.0311	0.0494	0.2893
Loa Loa (eye worm)	hypothetical protein	0.2545	0.5595	1
Onchocerca volvulus		0.0311	0.0494	0.0525
Loa Loa (eye worm)	FolC protein	0.0418	0.0739	0.0981
Schistosoma mansoni	hypothetical protein	0.0187	0.0211	0.0227
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0311	0.0494	0.2893
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF)	0.1506	0.3223	0.0765
Loa Loa (eye worm)	trypsin family protein	0.0311	0.0494	0.0525
Onchocerca volvulus		0.2545	0.5595	1
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.126	0.2662	0.2281
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Schistosoma mansoni	hypothetical protein	0.0187	0.0211	0.0227
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.1506	0.3223	0.2871
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0311	0.0494	0.074
Schistosoma mansoni	cell polarity protein	0.0187	0.0211	0.0227
Brugia malayi	Trypsin family protein	0.2545	0.5595	1
Echinococcus granulosus	laminin	0.0489	0.0902	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0418	0.0739	0.5
Echinococcus multilocularis	notch	0.0187	0.0211	0.0685
Schistosoma mansoni	septate junction protein	0.0187	0.0211	0.0227
Echinococcus multilocularis	laminin	0.0489	0.0902	0.6078
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Echinococcus multilocularis	neurogenic locus protein delta	0.0187	0.0211	0.0685
Mycobacterium leprae	possible ligase	0.0418	0.0739	0.0739
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0187	0.0211	0.0685
Brugia malayi	Kringle domain containing protein	0.0464	0.0844	0.1177
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0902	0.1283
Echinococcus multilocularis	protein jagged 1	0.0187	0.0211	0.0685
Echinococcus granulosus	neurogenic locus notch protein 4	0.0187	0.0211	0.1128
Onchocerca volvulus		0.0311	0.0494	0.0525
Echinococcus granulosus	neural cadherin	0.0187	0.0211	0.1128
Onchocerca volvulus		0.0311	0.0494	0.0525
Schistosoma mansoni	hypothetical protein	0.0187	0.0211	0.0227
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0418	0.0739	0.7649
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0311	0.0494	0.476
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0187	0.0211	0.0685
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0902	0.1283
Brugia malayi	FolC bifunctional protein	0.0418	0.0739	0.0981
Echinococcus granulosus	Tolloid protein 1	0.0489	0.0902	1
Onchocerca volvulus	Arrow homolog	0.0489	0.0902	0.1283
Trichomonas vaginalis	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0418	0.0739	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0311	0.0494	0.074
Echinococcus multilocularis	fibropellin Ia	0.0187	0.0211	0.0685
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0418	0.0739	0.481
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.126	0.2662	0.2662
Echinococcus granulosus	protein jagged 2	0.0187	0.0211	0.1128
Schistosoma mansoni	hypothetical protein	0.0187	0.0211	0.0227
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0105	0.0024	0.0024
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0489	0.0902	1
Treponema pallidum	UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD)	0.3521	0.7823	0.7033
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0311	0.0494	0.2893
Loa Loa (eye worm)	hypothetical protein	0.0311	0.0494	0.0525
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD	0.2261	0.4946	0.4946
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0489	0.0902	1
Loa Loa (eye worm)	hypothetical protein	0.0464	0.0844	0.1177
Leishmania major	hypothetical protein, conserved	0.0464	0.0844	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0464	0.0844	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0311	0.0494	0.0525
Schistosoma mansoni	hypothetical protein	0.0148	0.0123	0.0068
Schistosoma mansoni	notch	0.0187	0.0211	0.0227
Echinococcus granulosus	notch	0.0187	0.0211	0.1128
Mycobacterium ulcerans	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase	0.3521	0.7823	0.771
Schistosoma mansoni	hypothetical protein	0.0311	0.0494	0.074
Schistosoma mansoni	hypothetical protein	0.0187	0.0211	0.0227
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0187	0.0211	0.0227
Mycobacterium ulcerans	UDP-N-acetylmuramate--L-alanine ligase	0.2083	0.4539	0.4255
Echinococcus multilocularis	Tolloid protein 1	0.0489	0.0902	0.6078
Chlamydia trachomatis	bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase	0.2083	0.4539	0.2558
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0464	0.0844	1
Brugia malayi	Fibulin-1 precursor	0.0489	0.0902	0.1283
Treponema pallidum	UDP-N-acetylenolpyruvoylglucosamine reductase	0.4475	1	1
Echinococcus granulosus	neurogenic locus notch protein	0.0187	0.0211	0.1128
Echinococcus multilocularis	tissue type plasminogen activator	0.0464	0.0844	0.5631
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramate-alanine ligase	0.2083	0.4539	0.2558
Echinococcus granulosus	protein jagged 1	0.0187	0.0211	0.1128
Brugia malayi	Calcium binding EGF domain containing protein	0.0489	0.0902	0.1283
Echinococcus multilocularis	neurogenic locus protein delta	0.0187	0.0211	0.0685
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0489	0.0902	0.1283
Brugia malayi	Protein kinase domain containing protein	0.0464	0.0844	0.1177
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl pentapeptide synthase	0.1506	0.3223	0.0765
Onchocerca volvulus		0.0464	0.0844	0.1177
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0418	0.0739	0.7914
Loa Loa (eye worm)	hypothetical protein	0.0311	0.0494	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0902	0.1283
Schistosoma mansoni	folylpolyglutamate synthase	0.0418	0.0739	0.1186
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase	0.1506	0.3223	0.2871
Schistosoma mansoni	hypothetical protein	0.0187	0.0211	0.0227
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0311	0.0494	0.074
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0709	0.1404	1
Brugia malayi	Trypsin family protein	0.0311	0.0494	0.0525
Schistosoma mansoni	hypothetical protein	0.0311	0.0494	0.074
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Echinococcus granulosus	protein jagged 1	0.0187	0.0211	0.1128
Brugia malayi	Trypsin family protein	0.0311	0.0494	0.0525
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0418	0.0739	0.0981
Plasmodium falciparum	cysteine repeat modular protein 1	0.0464	0.0844	1
Mycobacterium leprae	Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD	0.2261	0.4946	0.4946
Schistosoma mansoni	notch	0.0187	0.0211	0.0227
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramoylalanine-D-glutamate ligase	0.2679	0.59	0.4413
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Brugia malayi	Trypsin-like protease protein 5	0.0311	0.0494	0.0525
Schistosoma mansoni	notch	0.0187	0.0211	0.0227
Echinococcus granulosus	Mastin	0.0311	0.0494	0.476
Echinococcus granulosus	neurogenic locus notch protein	0.0187	0.0211	0.1128
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylenolpyruvoylglucosamine reductase	0.4475	1	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0464	0.0844	0.1177
Echinococcus multilocularis	protein jagged 1	0.0187	0.0211	0.0685
Mycobacterium tuberculosis	Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase)	0.4475	1	1
Chlamydia trachomatis	UDP-N-acetylmuramoylalanine--D-glutamate ligase	0.3521	0.7823	0.7033
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0489	0.0902	0.1283
Echinococcus multilocularis	Mastin	0.0311	0.0494	0.2893
Mycobacterium leprae	Probable UDP-N-acetylmuramate-alanine ligase MurC	0.0577	0.1101	0.1101
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.1506	0.3223	0.3223
Mycobacterium ulcerans	UDP-N-acetylenolpyruvoylglucosamine reductase	0.4475	1	1
Echinococcus multilocularis	enteropeptidase	0.0311	0.0494	0.2893
Schistosoma mansoni	slit	0.0187	0.0211	0.0227
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.126	0.2662	0.2662
Echinococcus granulosus	tissue type plasminogen activator	0.0464	0.0844	0.9263
Giardia lamblia	High cysteine protein	0.0187	0.0211	0.5
Toxoplasma gondii	kringle domain-containing protein	0.0464	0.0844	0.917
Onchocerca volvulus		0.0311	0.0494	0.0525
Brugia malayi	hypothetical protein	0.0311	0.0494	0.0525
Mycobacterium leprae	PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE)	0.4475	1	1
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramate-alanine ligase MurC	0.0577	0.1101	0.1101
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0489	0.0902	0.1283
Echinococcus multilocularis	slit 2 protein	0.0187	0.0211	0.0685
Onchocerca volvulus		0.2235	0.4886	0.8683
Mycobacterium leprae	ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.1506	0.3223	0.3223
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.2545	0.5595	1
Schistosoma mansoni	notch	0.0187	0.0211	0.0227
Echinococcus granulosus	transmembrane protease serine 3	0.0311	0.0494	0.476
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0418	0.0739	0.481
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0489	0.0902	0.1283
Treponema pallidum	UDP-N-acetylmuramate--L-alanine ligase	0.2083	0.4539	0.2558
Echinococcus granulosus	neurogenic locus protein delta	0.0187	0.0211	0.1128
Onchocerca volvulus		0.0311	0.0494	0.0525
Mycobacterium tuberculosis	Probable oxidoreductase	0.0105	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0311	0.0494	0.0525
Schistosoma mansoni	cercarial elastase (S01 family)	0.0311	0.0494	0.074
Schistosoma mansoni	notch	0.0187	0.0211	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0311	0.0494	0.0525
Chlamydia trachomatis	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase	0.1506	0.3223	0.0765
Echinococcus granulosus	protein jagged 2	0.0187	0.0211	0.1128
Echinococcus granulosus	fibropellin Ia	0.0187	0.0211	0.1128
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0902	0.1283

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14 uM	Compound was tested for in vitro inhibitory activity against the bacterial enzyme UDP-N-acetylmuramate dehydrogenase	ChEMBL.	10782671

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

PubChem: 10456726

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 275987