TDR Targets

Basic information

Technical information

TDR Targets ID: 1015549
Name: [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-d ihydropyrano[6,5-h]chromen-10-yl] 2-methylpro panoate
MW: 332.348 | Formula: C18H20O6
H donors: 1 H acceptors: 3 LogP: 2.42 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(C)C)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C
InChi: 1S/C18H20O6/c1-9(2)17(21)23-15-13-11(24-18(3,4)16(15)20)7-5-10-6-8-12(19)22-14(10)13/h5-9,15-16,20H,1-4H3/t15-,16-/m1/s1
InChiKey: JHCPPFWOQPOFRF-HZPDHXFCSA-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-methylpropanoic acid [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester
2-methylpropionic acid [(9R,10R)-9-hydroxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester

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
Brugia malayi	Ets-domain containing protein	0.008	0.2626	0.2626
Mycobacterium ulcerans	glutaminase	0.0265	1	1
Loa Loa (eye worm)	fli-1 protein	0.0241	0.9052	0.9052
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.139	0.139
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0152
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0077	0.0077
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0111	0.387	0.6855
Loa Loa (eye worm)	glutaminase	0.0265	1	1
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.008	0.2626	0.2626
Schistosoma mansoni	hypothetical protein	0.0015	0.0077	0.0077
Schistosoma mansoni	amidase	0.0111	0.387	0.387
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0382	0.0382
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0077	0.0136
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.0156	0.5645	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0114	0.2989
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0382	0.0382
Schistosoma mansoni	hypothetical protein	0.0033	0.0782	0.0782
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.139	0.139
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.044	0.078
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0382	0.0382
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0382	0.0382
Entamoeba histolytica	hypothetical protein	0.0038	0.0976	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0382	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0152	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0976	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0382	0.0382
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0382	0.0382
Schistosoma mansoni	ets-related	0.0241	0.9052	0.9052
Brugia malayi	Lipase family protein	0.0156	0.5645	0.5645
Brugia malayi	amidase	0.0111	0.387	0.387
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0096	0.3259	0.3259
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.044	0.078
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.3259	0.5773
Trypanosoma brucei	lipase domain protein, putative	0.0156	0.5645	1
Trichomonas vaginalis	glutaminase, putative	0.0265	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0382	0.0678
Echinococcus multilocularis	GA binding protein alpha chain	0.008	0.2626	0.4651
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0152	0.3964
Leishmania major	hypothetical protein, conserved	0.0024	0.044	0.078
Loa Loa (eye worm)	hypothetical protein	0.0111	0.387	0.387
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0152
Schistosoma mansoni	hypothetical protein	0.0015	0.0077	0.0077
Brugia malayi	hypothetical protein	0.0024	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0048	0.139	0.139
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0382	0.0382
Schistosoma mansoni	hypothetical protein	0.0038	0.0976	0.0976
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.139	0.139
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0782	0.0782
Schistosoma mansoni	hypothetical protein	0.0015	0.0077	0.0077
Echinococcus granulosus	GPCR family 2	0.0015	0.0077	0.0136
Loa Loa (eye worm)	lipase	0.0156	0.5645	0.5645
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0382	0.0678
Schistosoma mansoni	fatty-acid amide hydrolase	0.0111	0.387	0.387
Brugia malayi	Ets-domain containing protein	0.008	0.2626	0.2626
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.3259	0.3259
Brugia malayi	hypothetical protein	0.0016	0.0096	0.0096
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0077	0.0077
Leishmania major	hypothetical protein, conserved	0.0156	0.5645	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0114	0.2989
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0152
Trypanosoma brucei	lipase domain protein, putative	0.0156	0.5645	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0152	0.3444
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0111	0.387	0.6855
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0152
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0096	0.3259	0.3259
Loa Loa (eye worm)	glutaminase 2	0.0265	1	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0077	0.0077
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.044	1
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0013	0	0.5
Schistosoma mansoni	gabp alpha	0.008	0.2626	0.2626
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.0156	0.5645	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.3259	0.5773
Schistosoma mansoni	glutaminase	0.0265	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0077	0.0136
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0114	0.2989
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.044	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0156	0.5645	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0976	0.1728
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.044	1
Brugia malayi	hypothetical protein	0.0038	0.0976	0.0976
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0077	0.0077
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0114	0.2989
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0013	0	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.044	0.078
Echinococcus granulosus	GA binding protein alpha chain	0.008	0.2626	0.4651
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0976	0.0976
Trypanosoma cruzi	hypothetical protein, conserved	0.0156	0.5645	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0382	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0152	0.0152
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.3259	0.3259
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0382	0.0382
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.3259	0.5773
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0382	0.0382
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0077	0.0136
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0382	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0382	0.0678
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.044	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0077	0.0136
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0152	0.3444
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0382	0.0382
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0077	0.0136
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0111	0.387	0.6855
Brugia malayi	Fli-1 protein	0.0241	0.9052	0.9052
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0111	0.387	0.6855
Entamoeba histolytica	hypothetical protein	0.0038	0.0976	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0077	0.0077
Onchocerca volvulus		0.0156	0.5645	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.3259	0.3259
Entamoeba histolytica	hypothetical protein	0.0038	0.0976	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0382	0.0382
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0382	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.3259	0.5773
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0782	0.0782
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0382	0.0382
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0382	0.0382
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2168	0.2168
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0382	0.0382
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0024	0.044	0.044
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0976	0.1728

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Binding affinity to spinach calmodulin assessed as modification of electrophoretic mobility at 0.033 ug/mL after 1.5 hrs by SDS-PAGE in presence of calcium chloride	ChEMBL.	12088423
Activity (binding)		Binding affinity to bovine brain calmodulin assessed as modification of electrophoretic mobility at 0.033 ug/mL after 1.5 hrs by SDS-PAGE in presence of calcium chloride	ChEMBL.	12088423

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: CHEMBL518224

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1015549