TDR Targets

Basic information

Technical information

TDR Targets ID: 1239162
Name: (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a] pyrimidin-7-yl)methyl 2-(3-methylphenoxy)acet ate
MW: 413.49 | Formula: C21H23N3O4S
H donors: 0 H acceptors: 2 LogP: 4.07 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(COc1cccc(c1)C)OCc1cc(=O)n2c(n1)sc(n2)C1CCCCC1
InChi: 1S/C21H23N3O4S/c1-14-6-5-9-17(10-14)27-13-19(26)28-12-16-11-18(25)24-21(22-16)29-20(23-24)15-7-3-2-4-8-15/h5-6,9-11,15H,2-4,7-8,12-13H2,1H3
InChiKey: NGZMKUCHFUNIBL-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-(3-methylphenoxy)acetic acid (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl ester
2-(3-methylphenoxy)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-(3-methylphenoxy)ethanoate
G265-0582
NCGC00129946-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed), beta	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania infantum	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_130965	All targets in OG5_130965
Mycobacterium tuberculosis	Conserved hypothetical protein	Get druggable targets OG5_130965	All targets in OG5_130965
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Trypanosoma brucei	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania braziliensis	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania major	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania donovani	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Leishmania mexicana	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma congolense	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	polymerase (DNA directed), beta	335 aa	303 aa	32.3 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0974	1	1
Onchocerca volvulus		0.0974	1	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.352	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0106	0.0106
Leishmania major	trypanothione reductase	0.0054	0.0219	0.0621
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0106	0.0407
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0106	0.5
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0974	1	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0105	0.0105
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.025	0.025
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0106	0.5
Loa Loa (eye worm)	glutathione reductase	0.0054	0.0219	0.0219
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0106	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.0105	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0106	0.0106
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0106	0.0106
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0106	0.0106
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0106	0.0407
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.352	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0137	0.1102	0.4243
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0189	0.0536
Leishmania major	mitochondrial DNA polymerase beta	0.0365	0.352	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.1478	0.4199
Brugia malayi	hypothetical protein	0.0043	0.0105	0.0105
Plasmodium vivax	glutathione reductase, putative	0.0054	0.0219	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0123	0.0955	0.3679
Mycobacterium ulcerans	hypothetical protein	0.0192	0.1686	1
Schistosoma mansoni	inhibitor of apoptosis protein	0.0974	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0106	0.03
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0106	0.0106
Entamoeba histolytica	hypothetical protein	0.0043	0.0105	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.025	0.025
Mycobacterium tuberculosis	Probable reductase	0.0123	0.0955	0.3679
Schistosoma mansoni	hypothetical protein	0.0974	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0106	0.03
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0123	0.0955	0.3679
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0189	0.0536
Leishmania major	hypothetical protein, conserved	0.0043	0.0106	0.03
Echinococcus granulosus	thioredoxin glutathione reductase	0.0054	0.0219	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0974	1	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0123	0.0955	0.3679
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0106	0.0106
Mycobacterium tuberculosis	Probable oxidoreductase	0.0137	0.1102	0.4243
Loa Loa (eye worm)	hypothetical protein	0.0974	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0106	0.0106
Toxoplasma gondii	hypothetical protein	0.0059	0.0269	1
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0106	0.4835
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0054	0.0219	0.0219
Brugia malayi	Thioredoxin reductase	0.0054	0.0219	0.0219
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0192	0.1686	0.6492
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.8502	0.8502
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0106	0.0106
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0106	0.0106
Plasmodium vivax	thioredoxin reductase, putative	0.0054	0.0219	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0106	0.0407
Echinococcus granulosus	inhibitor of apoptosis protein	0.0974	1	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0365	0.352	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0106	0.0106
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0173	0.1478	0.4199
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0137	0.1102	0.4243
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0106	0.03
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.025	0.025
Entamoeba histolytica	hypothetical protein	0.0043	0.0105	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0189	0.0536
Brugia malayi	glutathione reductase	0.0054	0.0219	0.0219
Schistosoma mansoni	hypothetical protein	0.0039	0.0058	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0106	0.0106
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0106	0.0407
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0106	0.0407
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0106	0.0106
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.8502	0.8502
Toxoplasma gondii	thioredoxin reductase	0.0054	0.0219	0.813
Toxoplasma gondii	ABC1 family protein	0.0043	0.0106	0.3931
Trichomonas vaginalis	esterase, putative	0.0043	0.0106	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0054	0.0219	0.0219
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0106	0.0407
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0137	0.1102	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0106	0.0106
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0123	0.0955	0.853
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0105	0.0105
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0062	0.0308	0.0875
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0051	0.0189	0.0536
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0106	0.0407
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0105	0.0105
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0058	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0106	0.0106
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.025	0.025
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0054	0.0219	0.0842
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.8502	0.8502
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0974	1	1
Plasmodium falciparum	thioredoxin reductase	0.0054	0.0219	1
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0974	1	1
Brugia malayi	beta-lactamase	0.0043	0.0106	0.0106
Trypanosoma brucei	trypanothione reductase	0.0054	0.0219	0.0621
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0123	0.0955	0.3679
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.1478	0.4199
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0058	0.0058
Brugia malayi	beta-lactamase family protein	0.0043	0.0106	0.0106
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0106	0.0407
Mycobacterium tuberculosis	Probable dehydrogenase	0.0123	0.0955	0.3679
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0106	0.0407
Trypanosoma cruzi	trypanothione reductase, putative	0.0054	0.0219	0.0621
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0974	1	1
Plasmodium falciparum	glutathione reductase	0.0054	0.0219	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0106	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.0105	0.5
Onchocerca volvulus	Deterin homolog	0.0974	1	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0106	0.0407
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0105	0.0105
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.2596	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0106	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 1.2589 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	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)	11.5821 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (binding)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1316833

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 1239162