TDR Targets

Basic information

Technical information

TDR Targets ID: 1423659
Name: (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a] pyrimidin-7-yl)methyl 2-(4-fluorophenoxy)acet ate
MW: 417.454 | Formula: C20H20FN3O4S
H donors: 0 H acceptors: 2 LogP: 3.8 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(COc1ccc(cc1)F)OCc1cc(=O)n2c(n1)sc(n2)C1CCCCC1
InChi: 1S/C20H20FN3O4S/c21-14-6-8-16(9-7-14)27-12-18(26)28-11-15-10-17(25)24-20(22-15)29-19(23-24)13-4-2-1-3-5-13/h6-10,13H,1-5,11-12H2
InChiKey: DEKGPCVDEUHHSN-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

2-(4-fluorophenoxy)acetic acid (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl ester
2-(4-fluorophenoxy)acetic acid (2-cyclohexyl-5-keto-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl ester
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-fluorophenoxy)ethanoate
NCGC00129972-01
G265-0587

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723

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	NADP dependent isocitrate dehydrogenase	0.0033	0.0046	0.0089
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0359	1
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.3153	0.482
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0359	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0359	0.0359
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0112	0.2482	0.2468
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0359	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0359	0.0359
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0359	0.0359
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.3153	0.482
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0033	0.0046	0.0089
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0353	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0359	0.0359
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0033	0.0046	0.0043
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0359	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0359	0.0359
Onchocerca volvulus		0.0043	0.0359	1
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0019	0.0019
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0112	0.2482	0.7861
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0359	0.041
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.7666	1
Echinococcus multilocularis	tar DNA binding protein	0.0133	0.3153	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0359	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2482	0.2482
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0359	0.041
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0019	0.0019
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0033	0.0046	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0359	0.041
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0359	0.041
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0359	0.041
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0019	0.0019
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0359	0.1086
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0359	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.0359	0.0341
Leishmania major	hypothetical protein, conserved	0.0043	0.0359	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0359	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0112	0.2482	0.2468
Brugia malayi	TAR-binding protein	0.0133	0.3153	0.314
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0033	0.0046	0.0046
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0359	0.1086
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0112	0.2482	0.7861
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0359	0.0523
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0359	1
Toxoplasma gondii	ABC1 family protein	0.0043	0.0359	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0359	0.0341
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0359	0.5
Schistosoma mansoni	hypothetical protein	0.0112	0.2482	0.3789
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0359	0.5
Echinococcus multilocularis	GPCR, family 2	0.0112	0.2482	0.7861
Onchocerca volvulus		0.0043	0.0359	1
Echinococcus granulosus	tar DNA binding protein	0.0133	0.3153	1
Echinococcus granulosus	GPCR family 2	0.0112	0.2482	0.7861
Brugia malayi	RNA recognition motif domain containing protein	0.0133	0.3153	0.314
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0359	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0241	0.652	0.652
Loa Loa (eye worm)	RNA binding protein	0.0133	0.3153	0.3153
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0353	1	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0359	0.041
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0359	0.5
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0359	0.041
Onchocerca volvulus		0.0043	0.0359	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0046	0.0089
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0359	0.041
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0359	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0359	0.0359
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0133	0.3153	0.3153
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.3153	0.482
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0359	0.0359
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0033	0.0046	0.0089
Schistosoma mansoni	hypothetical protein	0.0112	0.2482	0.3789
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0359	0.041
Mycobacterium ulcerans	lipase LipD	0.0043	0.0359	0.5
Brugia malayi	Isocitrate dehydrogenase	0.0033	0.0046	0.0028
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0359	0.5
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0359	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0033	0.0046	0.0089
Brugia malayi	latrophilin 2 splice variant baaae	0.0241	0.652	0.6514
Loa Loa (eye worm)	hypothetical protein	0.0353	1	1
Trichomonas vaginalis	esterase, putative	0.0043	0.0359	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.3153	0.482
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.3153	0.482
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0112	0.2482	0.7861
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0359	0.5
Schistosoma mansoni	hypothetical protein	0.0241	0.652	1
Schistosoma mansoni	hypothetical protein	0.0112	0.2482	0.3789
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0112	0.2482	0.7861
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0359	0.5
Schistosoma mansoni	hypothetical protein	0.0112	0.2482	0.3789
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0359	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0112	0.2482	0.2482
Brugia malayi	isocitrate dehydrogenase	0.0033	0.0046	0.0028
Brugia malayi	RNA binding protein	0.0133	0.3153	0.314
Loa Loa (eye worm)	TAR-binding protein	0.0133	0.3153	0.3153
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0046	0.0089
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0359	0.041
Brugia malayi	beta-lactamase	0.0043	0.0359	0.0341

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.01 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (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: CHEMBL1554822

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 1423659