TDR Targets

Basic information

Technical information

TDR Targets ID: 1366478
Name: 3-(2,4-diethoxyphenyl)-2-[4-(2-oxochromen-3-y l)-1,3-thiazol-2-yl]prop-2-enenitrile
MW: 444.502 | Formula: C25H20N2O4S
H donors: 0 H acceptors: 3 LogP: 5.1 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(OCC)ccc1/C=C(/c1scc(n1)c1cc2ccccc2oc1=O)\C#N
InChi: 1S/C25H20N2O4S/c1-3-29-19-10-9-17(23(13-19)30-4-2)11-18(14-26)24-27-21(15-32-24)20-12-16-7-5-6-8-22(16)31-25(20)28/h5-13,15H,3-4H2,1-2H3/b18-11+
InChiKey: OUQDQEYJWDTXSE-WOJGMQOQSA-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

(E)-3-(2,4-diethoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
(E)-3-(2,4-diethoxyphenyl)-2-[4-(2-oxochromen-3-yl)thiazol-2-yl]prop-2-enenitrile
3-(2,4-diethoxyphenyl)-2-[4-(2-oxochromen-3-yl)thiazol-2-yl]prop-2-enenitrile
(E)-3-(2,4-diethoxyphenyl)-2-[4-(2-oxo-3-chromenyl)-2-thiazolyl]prop-2-enenitrile
3-(2,4-diethoxyphenyl)-2-[4-(2-oxo-3-chromenyl)-2-thiazolyl]prop-2-enenitrile
(E)-3-(2,4-diethoxyphenyl)-2-[4-(2-ketochromen-3-yl)thiazol-2-yl]acrylonitrile
3-(2,4-diethoxyphenyl)-2-[4-(2-ketochromen-3-yl)thiazol-2-yl]acrylonitrile
NCGC00098315-01
BAS 01279715
AE-848/34434056
ZINC08399832
T0505-1369

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0021	0.0021
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0021	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0021	0.0109
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0021	0.0031
Schistosoma mansoni	hypothetical protein	0.03	0.1046	0.1568
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0021	0.0021
Onchocerca volvulus		0.0085	0.0281	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0021	0.0031
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.0562	0.0562
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0021	0.0109
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0021	0.0031
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0021	0.0021
Leishmania major	oxidoreductase-like protein	0.0085	0.0281	1
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0081	0.0265	0.2531
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0081	0.0265	0.1401
Loa Loa (eye worm)	twinkle helicase	0.0537	0.189	1
Schistosoma mansoni	coup transcription factor	0.0012	0.0021	0.0031
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0021	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0021	0.0109
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.2812	1	1
Schistosoma mansoni	hypothetical protein	0.0152	0.0519	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0021	0.0109
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0021	0.0021
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0021	0.0021
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0021	0.0196
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0085	0.0281	0.004
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0081	0.0265	0.0265
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0021	0.0021
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0021	0.0109
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.0519	0.0519
Mycobacterium leprae	PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase	0.1879	0.6673	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0085	0.0281	0.0025
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.1193	0.4227	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0021	0.0109
Schistosoma mansoni	hypothetical protein	0.03	0.1046	0.1568
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0021	0.0109
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0085	0.0281	0.0025
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0021	0.0021
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0021	0.0021
Brugia malayi	nuclear hormone receptor	0.0012	0.0021	0.0196
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0085	0.0281	0.0025
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0021	0.0196
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0021	0.0196
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0021	0.0196
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0021	0.0021
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0021	0.0021
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0021	0.0196
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0021	0.0196
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0021	0.0196
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0081	0.0265	0.0265
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0021	0.0109
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.0562	0.0843
Mycobacterium tuberculosis	Probable replicative DNA helicase DnaB	0.1879	0.6673	1
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0021	0.0109
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0021	0.0021
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0021	0.0031
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.03	0.1046	0.1046
Mycobacterium tuberculosis	Probable oxidoreductase	0.0085	0.0281	0.0025
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0021	0.0109
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0021	0.0021
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0021	0.0021
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0021	0.0196
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0081	0.0265	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0021	0.0109
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.03	0.1046	0.1046
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0021	0.0021
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.03	0.1046	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0021	0.0109
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.0519	0.0519
Trypanosoma brucei	oxidoreductase-like protein	0.0085	0.0281	1
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.1193	0.4227	1
Treponema pallidum	replicative DNA helicase (dnaB)	0.1879	0.6673	0.5
Plasmodium vivax	multidrug resistance-associated protein 1, putative	0.0601	0.212	0.4682
Mycobacterium ulcerans	short chain dehydrogenase	0.0085	0.0281	0.0025
Wolbachia endosymbiont of Brugia malayi	replicative DNA helicase	0.1879	0.6673	1
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.1193	0.4227	0.6183
Brugia malayi	steroid hormone receptor	0.0012	0.0021	0.0196
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0021	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0021	0.0109
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0081	0.0265	0.0397
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0021	0.0031
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0021	0.0196
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0021	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0021	0.0109
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0085	0.0281	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.1193	0.4227	1
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.1193	0.4227	0.6183
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0021	0.0031
Leishmania major	pteridine reductase 1	0.0085	0.0281	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0021	0.0021
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0021	0.0031
Schistosoma mansoni	apoptosis regulator bax	0.03	0.1046	0.1568
Loa Loa (eye worm)	oxidoreductase	0.0081	0.0265	0.1401
Onchocerca volvulus		0.0081	0.0265	0.939
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0081	0.0265	0.5
Schistosoma mansoni	Replicative DNA helicase	0.1879	0.6673	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0021	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0021	0.0109
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0021	0.0196
Schistosoma mansoni	dihydropteridine reductase	0.0081	0.0265	0.0397
Chlamydia trachomatis	replicative DNA helicase	0.1879	0.6673	1
Trichomonas vaginalis	hypothetical protein	0.1193	0.4227	0.5
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.1193	0.4227	0.6183
Loa Loa (eye worm)	apoptosis regulator protein	0.03	0.1046	0.5536
Brugia malayi	ecdysteroid receptor	0.0012	0.0021	0.0196
Mycobacterium ulcerans	replicative DNA helicase DnaB	0.1879	0.6673	1
Loa Loa (eye worm)	hypothetical protein	0.03	0.1046	0.5536
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0021	0.0031
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.03	0.1046	0.1568
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0081	0.0265	0.2531
Schistosoma mansoni	hypothetical protein	0.03	0.1046	0.1568
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.0562	0.0843
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0021	0.0196
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0021	0.0109
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.1193	0.4227	0.6183
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.1193	0.4227	0.6183
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0021	0.0021
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0021	0.0196
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0021	0.0196
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0265	0.1401
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0021	0.0031

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.0028 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	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: CHEMBL1494759

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1366478