TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 234.294 | Formula: C13H18N2O2
H donors: 2 H acceptors: 3 LogP: 2.9 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(CC[C@H]1[C@H]2[C@@H]1c1c(C2)c(n[nH]1)C(=O)O)C
InChi: 1S/C13H18N2O2/c1-6(2)3-4-7-8-5-9-11(10(7)8)14-15-12(9)13(16)17/h6-8,10H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t7-,8-,10+/m0/s1
InChiKey: SMRCQUXQWVGCOP-OYNCUSHFSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	hydroxycarboxylic acid receptor 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	G-protein coupled receptor, putative	hydroxycarboxylic acid receptor 2	363 aa	294 aa	20.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Bile acid receptor homolog	0.0183	0.2188	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0066
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0068	0.0068
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.01	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.01	0.027
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.023	0.0624
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0068	0.1676
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0408	0.1106
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0068	0.1676
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0068	0.1676
Leishmania major	hypothetical protein, conserved	0.0024	0.0119	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.01	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0068	0.0185
Schistosoma mansoni	coup transcription factor	0.002	0.0068	0.1676
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0068	0.0185
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0024	0.5
Onchocerca volvulus		0.0023	0.01	0.0148
Brugia malayi	steroid hormone receptor	0.002	0.0068	0.0185
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0185
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.01	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0429	0.1161
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0068	0.0185
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0068	0.0068
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0068	0.0185
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.01	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0068	0.1676
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0068	0.0068
Brugia malayi	hypothetical protein	0.0035	0.0254	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0066
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0119	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0068	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0066
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0068	0.1676
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0119	1
Brugia malayi	Zinc finger, C2H2 type family protein	0.0299	0.3691	1
Loa Loa (eye worm)	STAT protein	0.0152	0.1787	0.484
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0254	0.6224
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0068	0.0068
Brugia malayi	hypothetical protein	0.0024	0.0119	0.0321
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0068	0.0185
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0119	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0068	0.0185
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0068	0.0185
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0068	0.0185
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0068	0.0185
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0068	0.0185
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0068	0.0185
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.01	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0068	0.0185
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0068	0.0185
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0068	0.0068
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0068	0.0185
Schistosoma mansoni	hypothetical protein	0.0033	0.023	0.5639
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0068	0.0185
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0068	0.0068
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0068	0.1676
Echinococcus multilocularis	survival motor neuron protein 1	0.0228	0.2776	0.2776
Entamoeba histolytica	hypothetical protein	0.0035	0.0254	1
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0068	0.0185
Brugia malayi	ecdysteroid receptor	0.0183	0.2188	0.5927
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0408	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0254	1
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0299	0.3691	0.3691
Schistosoma mansoni	hypothetical protein	0.0035	0.0254	0.6224
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0068	0.0185
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0068	0.0185
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0068	0.0185
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.01	1
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0068	0.1676
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0119	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.01	0.027
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0429	0.1161
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.01	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0068	0.0185
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0185
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0068	0.0185
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0068	0.0185
Schistosoma mansoni	hypothetical protein	0.0047	0.0408	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0066
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0068	0.1676
Entamoeba histolytica	hypothetical protein	0.0035	0.0254	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0068	0.0185
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0068	0.0068
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0068	0.0185
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0185
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0228	0.2776	0.752
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0429	0.1161
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0068	0.0185
Brugia malayi	hypothetical protein	0.0228	0.2776	0.752
Loa Loa (eye worm)	hypothetical protein	0.0023	0.01	0.027
Echinococcus granulosus	zinc finger transcription factor gli2	0.0299	0.3691	1
Brugia malayi	nuclear receptor NHR-88	0.002	0.0068	0.0185
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0254	0.0688
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0119	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.01	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0024	0.0066
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0185
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0185
Brugia malayi	nuclear hormone receptor	0.002	0.0068	0.0185
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0152	0.1787	0.484
Loa Loa (eye worm)	hypothetical protein	0.0023	0.01	0.027
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0068	0.0185
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0068	0.0185
Brugia malayi	hypothetical protein	0.0016	0.0006	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0119	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0033	0.023	0.0624
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.01	1
Echinococcus granulosus	survival motor neuron protein 1	0.0228	0.2776	0.752
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0068	0.0185
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0068	0.1676
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.01	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0024	0.139
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0429	0.1161
Mycobacterium ulcerans	hypothetical protein	0.0023	0.01	1
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0068	0.1676
Loa Loa (eye worm)	hypothetical protein	0.0023	0.01	0.027
Entamoeba histolytica	hypothetical protein	0.0035	0.0254	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0068	0.0185
Loa Loa (eye worm)	zinc finger protein	0.0299	0.3691	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.0119	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0068	0.1676
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0068	0.0068
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0068	0.0185
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0254	0.0254
Onchocerca volvulus		0.0047	0.0408	0.1603
Loa Loa (eye worm)	hypothetical protein	0.0183	0.2188	0.5927
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.01	0.027
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0068	0.1676
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.01	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0119	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.0185
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0068	0.0185
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0068	0.0185

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Agonist activity at human GPR109b assessed as decrease in forskolin-stimulated cAMP production by HTRF assay	ChEMBL.	22435740
EC50 (functional)	> 10000 nM	Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay	ChEMBL.	22435740

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: CHEMBL2059824

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1662495