TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 283.365 | Formula: C18H21NO2
H donors: 2 H acceptors: 2 LogP: 4.66 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC/C(=C\c1cc(O)cc(c1)O)/c1ccc(cc1)N(C)C
InChi: 1S/C18H21NO2/c1-4-14(9-13-10-17(20)12-18(21)11-13)15-5-7-16(8-6-15)19(2)3/h5-12,20-21H,4H2,1-3H3/b14-9+
InChiKey: PJIKJYBCMUJMFB-NTEUORMPSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	RNA binding protein	0.0597	0.5503	0.5455
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0326	0.2672	0.2595
Leishmania major	hypothetical protein, conserved	0.0154	0.0886	1
Brugia malayi	Isocitrate dehydrogenase	0.0098	0.0297	0.0195
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0079	0.0104	0.0189
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0079	0.0104	0.5
Schistosoma mansoni	hypothetical protein	0.0326	0.2672	0.4043
Loa Loa (eye worm)	TAR-binding protein	0.0597	0.5503	0.5455
Loa Loa (eye worm)	hypothetical protein	0.0326	0.2672	0.2595
Toxoplasma gondii	isocitrate dehydrogenase	0.0098	0.0297	0.2467
Brugia malayi	RNA recognition motif domain containing protein	0.0597	0.5503	0.5455
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0098	0.0297	0.0539
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0098	0.0297	0.0539
Echinococcus multilocularis	tar DNA binding protein	0.0597	0.5503	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0154	0.0886	1
Brugia malayi	hypothetical protein	0.0154	0.0886	0.079
Loa Loa (eye worm)	hypothetical protein	0.0703	0.6608	0.6572
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0104	0.5
Schistosoma mansoni	hypothetical protein	0.0326	0.2672	0.4043
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0326	0.2672	0.4855
Brugia malayi	latrophilin 2 splice variant baaae	0.0703	0.6608	0.6572
Brugia malayi	isocitrate dehydrogenase	0.0098	0.0297	0.0195
Plasmodium falciparum	ataxin-2 like protein, putative	0.0154	0.0886	1
Schistosoma mansoni	tar DNA-binding protein	0.0597	0.5503	0.8327
Loa Loa (eye worm)	hypothetical protein	0.1029	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0326	0.2672	0.4855
Toxoplasma gondii	LsmAD domain-containing protein	0.0154	0.0886	1
Brugia malayi	Latrophilin receptor protein 2	0.0326	0.2672	0.2595
Plasmodium vivax	ataxin-2 like protein, putative	0.0154	0.0886	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0104	0.5
Schistosoma mansoni	hypothetical protein	0.0326	0.2672	0.4043
Schistosoma mansoni	tar DNA-binding protein	0.0597	0.5503	0.8327
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0326	0.2672	0.2595
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0326	0.2672	0.4855
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0098	0.0297	0.0539
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0104	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0483	0.4317	0.4258
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0098	0.0297	0.2467
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0886	0.079
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0098	0.0297	0.2467
Schistosoma mansoni	hypothetical protein	0.0703	0.6608	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0098	0.0297	0.0539
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1029	1	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0098	0.0297	0.0195
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0104	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0104	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0597	0.5503	0.8327
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0098	0.0297	0.5
Echinococcus granulosus	GPCR family 2	0.0326	0.2672	0.4855
Brugia malayi	MH2 domain containing protein	0.0483	0.4317	0.4258
Loa Loa (eye worm)	MH2 domain-containing protein	0.0483	0.4317	0.4258
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0326	0.2672	0.4855
Toxoplasma gondii	isocitrate dehydrogenase	0.0098	0.0297	0.2467
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0098	0.0297	0.0449
Echinococcus granulosus	tar DNA binding protein	0.0597	0.5503	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0079	0.0104	0.0157
Schistosoma mansoni	tar DNA-binding protein	0.0597	0.5503	0.8327
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0104	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0154	0.0886	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0098	0.0297	0.0539
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0079	0.0104	0.0189
Schistosoma mansoni	tar DNA-binding protein	0.0597	0.5503	0.8327
Brugia malayi	RNA binding protein	0.0597	0.5503	0.5455
Schistosoma mansoni	hypothetical protein	0.0326	0.2672	0.4043
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1029	1	1
Echinococcus multilocularis	GPCR, family 2	0.0326	0.2672	0.4855
Trypanosoma cruzi	PAB1-binding protein , putative	0.0154	0.0886	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0098	0.0297	0.0539
Trypanosoma brucei	PAB1-binding protein , putative	0.0154	0.0886	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0597	0.5503	0.5455
Brugia malayi	hypothetical protein	0.0099	0.0317	0.0215
Brugia malayi	TAR-binding protein	0.0597	0.5503	0.5455

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14.8 uM	Inhibition of COX2	ChEMBL.	18487053
IC50 (binding)	= 30.5 uM	Inhibition of COX1	ChEMBL.	18487053

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: CHEMBL471104

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 974997