TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 476.521 | Formula: C27H28N2O6
H donors: 0 H acceptors: 3 LogP: 5.61 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)C1CCN(CC1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C27H28N2O6/c1-33-23-9-3-19(4-10-23)26(20-5-11-24(34-2)12-6-20)21-15-17-28(18-16-21)27(30)35-25-13-7-22(8-14-25)29(31)32/h3-14,21,26H,15-18H2,1-2H3
InChiKey: XHDJSUKDEMSOOA-UHFFFAOYSA-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
Mus musculus	abhydrolase domain containing 6	Starlite/ChEMBL	References
Mus musculus	monoglyceride lipase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium falciparum	esterase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma brucei	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Mycobacterium ulcerans	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD	Get druggable targets OG5_134412	All targets in OG5_134412
Leishmania mexicana	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_127037	All targets in OG5_127037
Candida albicans	similar to YJU3	Get druggable targets OG5_127037	All targets in OG5_127037
Leishmania major	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Leishmania donovani	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma congolense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127037	All targets in OG5_127037
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Candida albicans	similar to YJU3	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma brucei gambiense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Mycobacterium tuberculosis	Possible lysophospholipase	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Plasmodium falciparum	lysophospholipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Leishmania braziliensis	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma cruzi	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Plasmodium falciparum	lysophospholipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	Get druggable targets OG5_127037	All targets in OG5_127037
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma brucei	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Plasmodium vivax	PST-A protein	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma congolense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma congolense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Mycobacterium tuberculosis	4,9-DHSA hydrolase	Get druggable targets OG5_134412	All targets in OG5_134412
Trichomonas vaginalis	valacyclovir hydrolase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Mycobacterium ulcerans	lysophospholipase	Get druggable targets OG5_127037	All targets in OG5_127037
Plasmodium falciparum	lysophospholipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trypanosoma brucei gambiense	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Leishmania infantum	monoglyceride lipase, putative	Get druggable targets OG5_127037	All targets in OG5_127037
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127037	All targets in OG5_127037

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium vivax	hypothetical protein, conserved	monoglyceride lipase	258 aa	241 aa	22.0 %
Plasmodium falciparum	epoxide hydrolase 2	abhydrolase domain containing 6	336 aa	295 aa	19.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.081	0.081
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0632	1	1
Plasmodium vivax	PST-A protein	0.0084	0.0939	1
Plasmodium falciparum	importin beta, putative	0.0059	0.0525	0.4406
Mycobacterium tuberculosis	Probable oxidoreductase	0.01	0.1203	0.1321
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.01	0.1203	0.1321
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0084	0.0939	1
Brugia malayi	hypothetical protein	0.0076	0.081	0.2867
Schistosoma mansoni	importin beta-1	0.0059	0.0525	0.0525
Trypanosoma brucei	monoglyceride lipase, putative	0.0084	0.0939	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.01	0.1203	1
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.0939	1
Loa Loa (eye worm)	integrin alpha pat-2	0.0127	0.1638	0.1638
Echinococcus multilocularis	thioredoxin glutathione reductase	0.004	0.0208	0.0208
Schistosoma mansoni	hypothetical protein	0.0076	0.081	0.081
Entamoeba histolytica	hypothetical protein	0.0076	0.081	0.8174
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.081	0.081
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.0939	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0039	0.0039
Schistosoma mansoni	hypothetical protein	0.0181	0.2541	0.2541
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0044	0.0266	0.0908
Loa Loa (eye worm)	glutathione reductase	0.004	0.0199	0.0199
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0087	0.0982	0.3674
Toxoplasma gondii	HEAT repeat-containing protein	0.0059	0.0525	1
Brugia malayi	Integrin alpha pat-2 precursor	0.0057	0.0493	0.138
Leishmania major	trypanothione reductase	0.004	0.0199	0.1605
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0084	0.0939	1
Echinococcus granulosus	dna polymerase eta	0.0044	0.0275	0.0275
Echinococcus multilocularis	importin subunit beta 1	0.0059	0.0525	0.0525
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0044	0.0266	1
Mycobacterium tuberculosis	Probable reductase	0.009	0.1037	0.1102
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0044	0.0266	0.0266
Leishmania major	importin beta-1 subunit, putative	0.0048	0.034	0.32
Entamoeba histolytica	hypothetical protein	0.0076	0.081	0.8174
Mycobacterium tuberculosis	Probable dehydrogenase	0.009	0.1037	0.1102
Trichomonas vaginalis	importin beta-1, putative	0.0048	0.034	0.1091
Schistosoma mansoni	hypothetical protein	0.0632	1	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0046	0.0299	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0982	0.0982
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0097	0.1145	0.4436
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.0939	1
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0084	0.0939	1
Mycobacterium ulcerans	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD	0.0499	0.7798	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0087	0.0982	0.0982
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0048	0.034	0.1091
Leishmania major	DNA polymerase eta, putative	0.0044	0.0275	0.2461
Entamoeba histolytica	hypothetical protein	0.0076	0.081	0.8174
Echinococcus granulosus	thioredoxin glutathione reductase	0.004	0.0208	0.0208
Echinococcus granulosus	geminin	0.0181	0.2541	0.2541
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.0275	0.102
Brugia malayi	hypothetical protein	0.0154	0.2096	0.8901
Schistosoma mansoni	hypothetical protein	0.0181	0.2541	0.2541
Echinococcus multilocularis	snurportin 1	0.0632	1	1
Mycobacterium tuberculosis	4,9-DHSA hydrolase	0.0499	0.7798	1
Entamoeba histolytica	hypothetical protein	0.0076	0.081	0.8174
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0044	0.0266	0.2367
Plasmodium falciparum	histone acetyltransferase GCN5	0.0042	0.0237	0.0502
Loa Loa (eye worm)	thioredoxin reductase	0.004	0.0199	0.0199
Plasmodium falciparum	esterase, putative	0.0084	0.0939	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1145	0.1145
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0046	0.0299	0.0488
Brugia malayi	RNA, U transporter 1	0.0168	0.2331	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.009	0.1037	0.1102
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0151	0.2036	0.2036
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0046	0.0299	0.0488
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.01	0.1203	0.1321
Echinococcus multilocularis	integrin alpha ps	0.0057	0.0493	0.0493
Plasmodium falciparum	lysophospholipase, putative	0.0084	0.0939	1
Toxoplasma gondii	thioredoxin reductase	0.004	0.0199	0.3026
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0044	0.0266	0.0908
Echinococcus granulosus	L aminoadipate semialdehyde	0.0087	0.0982	0.0982
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0048	0.034	0.1091
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.0939	1
Mycobacterium tuberculosis	Possible lysophospholipase	0.009	0.104	0.1106
Echinococcus multilocularis	integrin alpha ps	0.0057	0.0493	0.0493
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0044	0.0266	0.0315
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0155	0.2108	0.2108
Schistosoma mansoni	DNA polymerase eta	0.0044	0.0275	0.0275
Trypanosoma cruzi	trypanothione reductase, putative	0.004	0.0199	0.1605
Schistosoma mansoni	integrin alpha-ps	0.003	0.0039	0.0039
Loa Loa (eye worm)	acetyltransferase	0.0155	0.2108	0.2108
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.0275	0.2461
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.0939	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.0275	0.0354
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0048	0.034	0.32
Echinococcus granulosus	integrin alpha ps	0.0057	0.0493	0.0493
Entamoeba histolytica	hypothetical protein	0.0048	0.034	0.1472
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0046	0.0299	0.1352
Brugia malayi	acetyltransferase, GNAT family protein	0.0155	0.2108	0.8956
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.081	0.081
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.009	0.1037	0.1102
Entamoeba histolytica	Ran family GTPase	0.0044	0.0266	0.0427
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0155	0.2108	0.2108
Echinococcus multilocularis	dna polymerase eta	0.0044	0.0275	0.0275
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.009	0.1037	0.1102
Loa Loa (eye worm)	hypothetical protein	0.003	0.0039	0.0039
Leishmania major	GTP-binding protein, putative	0.0044	0.0266	0.2367
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0525	0.0525
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.0939	1
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0044	0.0266	0.4463
Trypanosoma brucei	importin beta-1 subunit, putative	0.0059	0.0525	0.4406
Plasmodium vivax	importin-beta 2, putative	0.0059	0.0525	0.4406
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0044	0.0266	0.0266
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0046	0.0299	0.5165
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0087	0.0982	0.0982
Leishmania major	monoglyceride lipase, putative	0.0084	0.0939	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0275	0.0275
Onchocerca volvulus		0.0154	0.2096	1
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0044	0.0266	0.0266
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.009	0.104	0.0204
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.0939	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0059	0.0525	0.4406
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.009	0.1037	0.1102
Schistosoma mansoni	integrin alpha	0.0057	0.0493	0.0493
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0044	0.0266	0.2367
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.0939	1
Brugia malayi	Importin beta-1 subunit	0.0059	0.0525	0.1528
Trypanosoma brucei	monoglyceride lipase, putative	0.0084	0.0939	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.2096	0.2096
Schistosoma mansoni	ran	0.0044	0.0266	0.0266
Schistosoma mansoni	ran	0.0044	0.0266	0.0266
Echinococcus multilocularis	geminin	0.0181	0.2541	0.2541
Trypanosoma cruzi	monoglyceride lipase, putative	0.0084	0.0939	1
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0044	0.0266	0.0908
Schistosoma mansoni	integrin alpha-ps	0.0057	0.0493	0.0493
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0046	0.0299	0.5165
Echinococcus granulosus	importin subunit beta 1	0.0059	0.0525	0.0525
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0084	0.0939	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 73 nM	Inhibition of MAGL in mouse brain membrane	ChEMBL.	20099888
IC50 (binding)	= 550 nM	Inhibition of ABHD6 in mouse brain membrane	ChEMBL.	20099888
IC50 (binding)	= 40080 nM	Inhibition of FAAH in mouse brain membrane	ChEMBL.	20099888

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: CHEMBL599989

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 1098178