Detailed information for compound 1101484

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.52 | Formula: C27H28N2O7
  • H donors: 1 H acceptors: 4 LogP: 4.53 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(c1cccc(c1)OC)(C1CCN(CC1)C(=O)Oc1ccc(cc1)[N+](=O)[O-])O
  • InChi: 1S/C27H28N2O7/c1-34-24-7-3-5-20(17-24)27(31,21-6-4-8-25(18-21)35-2)19-13-15-28(16-14-19)26(30)36-23-11-9-22(10-12-23)29(32)33/h3-12,17-19,31H,13-16H2,1-2H3
  • InChiKey: AQMNFHDKMYQSLM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Mus musculus fatty acid amide hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans similar to YJU3 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 conserved hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum esterase, 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
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans similar to YJU3 Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
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
Brugia malayi amidase Get druggable targets OG5_127783 All targets in OG5_127783
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Mycobacterium leprae 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
Trichomonas vaginalis conserved hypothetical protein 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma cruzi 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 Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Schistosoma mansoni fatty-acid amide hydrolase Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma brucei monoglyceride lipase, putative 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
Schistosoma mansoni amidase Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Mycobacterium tuberculosis 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
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Plasmodium falciparum lysophospholipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis valacyclovir hydrolase, 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 Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania mexicana monoglyceride lipase, 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
Plasmodium falciparum lysophospholipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma brucei gambiense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma congolense 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
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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium ulcerans lysophospholipase 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 falciparum epoxide hydrolase 2 abhydrolase domain containing 6 336 aa 295 aa 19.7 %
Trypanosoma cruzi amidase, putative fatty acid amide hydrolase 579 aa 467 aa 26.6 %
Plasmodium vivax hypothetical protein, conserved monoglyceride lipase 258 aa 241 aa 22.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.1673 0.5042
Toxoplasma gondii thioredoxin reductase 0.0041 0.0327 0.3468
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0322 0.2581
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0025 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1248 0.1608
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.1248 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0322 0.0322
Loa Loa (eye worm) glutathione reductase 0.0041 0.0327 0.0016
Plasmodium falciparum lysophospholipase, putative 0.0084 0.1248 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0103 0.164 0.164
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.2068 0.6516
Plasmodium vivax hypothetical protein, conserved 0.004 0.0322 0.2581
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0942 0.0942
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0322 0.0322
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.1248 0.1608
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.1673 0.5042
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0153 0.27 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0153 0.27 0.27
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0103 0.164 0.164
Echinococcus multilocularis L aminoadipate semialdehyde 0.0089 0.1351 0.384
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0499 1 1
Mycobacterium ulcerans hypothetical protein 0.0084 0.1248 0.1248
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0153 0.27 0.27
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0092 0.1422 0.1422
Echinococcus multilocularis muscleblind protein 1 0.0167 0.3002 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0092 0.1422 0.1422
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1248 0.1608
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.1248 0.2053
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1248 0.1608
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0089 0.1351 0.384
Mycobacterium ulcerans beta-lactamase 0.004 0.0322 0.0322
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.1248 0.1608
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0322 0.0322
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.608 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0322 0.0322
Mycobacterium leprae Probable lipase LipE 0.004 0.0322 0.1193
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.0327 0.0327
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0092 0.1422 0.5269
Loa Loa (eye worm) hypothetical protein 0.0123 0.2068 0.6516
Loa Loa (eye worm) hypothetical protein 0.0167 0.3002 1
Schistosoma mansoni amidase 0.0123 0.2068 0.9246
Giardia lamblia Fructose-bisphosphate aldolase 0.0313 0.608 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0092 0.1422 0.1422
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.1248 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.3002 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0942 0.2312
Brugia malayi amidase 0.0123 0.2068 0.6516
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0942 0.2312
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.1673 0.7155
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.608 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0103 0.164 0.6075
Echinococcus granulosus L aminoadipate semialdehyde 0.0089 0.1351 0.384
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0942 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.2068 0.6516
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.1248 0.1608
Brugia malayi glutathione reductase 0.0041 0.0327 0.0016
Mycobacterium tuberculosis Probable reductase 0.0092 0.1422 0.1422
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.608 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.1673 0.7155
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0942 0.3281
Brugia malayi Muscleblind-like protein 0.0167 0.3002 1
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0322 0.0322
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.608 1
Plasmodium vivax glutathione reductase, putative 0.0041 0.0327 0.2616
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0322 0.0322
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.608 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.608 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0313 0.608 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.1248 0.2053
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1248 0.1608
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0942 0.0942
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0061 0.0768 0.1665
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.608 1
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0942 0.3281
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.2068 0.9246
Trypanosoma brucei trypanothione reductase 0.0041 0.0327 0.2616
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0258 0.4908 0.4908
Plasmodium falciparum glutathione reductase 0.0041 0.0327 0.2616
Mycobacterium tuberculosis Conserved protein 0.004 0.0322 0.0322
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0322 0.0322
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0104 0.1673 0.5042
Loa Loa (eye worm) hypothetical protein 0.0089 0.1351 0.384
Plasmodium falciparum lysophospholipase, putative 0.0084 0.1248 1
Toxoplasma gondii ABC1 family protein 0.004 0.0322 0.3421
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0942 0.0942
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.009 0.1378 0.5104
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.2068 0.6516
Leishmania major monoglyceride lipase, putative 0.0084 0.1248 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0104 0.1673 0.5042
Mycobacterium tuberculosis Conserved protein 0.004 0.0322 0.0322
Leishmania major hypothetical protein, conserved 0.004 0.0322 0.2581
Plasmodium falciparum thioredoxin reductase 0.0041 0.0327 0.2616
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0025 0 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0313 0.608 1
Mycobacterium ulcerans lipase LipD 0.004 0.0322 0.0322
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0322 0.0322
Mycobacterium tuberculosis Probable oxidoreductase 0.0103 0.164 0.164
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0338 0.0059
Treponema pallidum fructose-bisphosphate aldolase 0.0313 0.608 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0322 0.0322
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0322 0.0322
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0942 0.0942
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0092 0.1422 0.1422
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0089 0.1351 0.545
Mycobacterium ulcerans lysophospholipase 0.0084 0.1248 0.1248
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0942 0.7544
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.1673 0.5042
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0327 0.0016
Mycobacterium tuberculosis Possible lysophospholipase 0.009 0.1378 0.1378
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0338 0.0059
Echinococcus granulosus muscleblind protein 0.0167 0.3002 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.608 1
Brugia malayi Thioredoxin reductase 0.0041 0.0327 0.0016
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0327 0.2616
Plasmodium vivax PST-A protein 0.0084 0.1248 1
Schistosoma mansoni lipoxygenase 0.0061 0.0768 0.2362
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.1248 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.1673 0.5042
Trypanosoma cruzi trypanothione reductase, putative 0.0041 0.0327 0.0048
Plasmodium falciparum lysophospholipase, putative 0.0084 0.1248 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1248 0.1608
Mycobacterium leprae conserved hypothetical protein 0.004 0.0322 0.1193
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.1673 0.7155
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0061 0.0768 0.1665
Leishmania major trypanothione reductase 0.0041 0.0327 0.2616
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.2068 0.6516
Echinococcus multilocularis muscleblind protein 0.0167 0.3002 1
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0322 0.0322
Mycobacterium tuberculosis Probable dehydrogenase 0.0092 0.1422 0.1422
Plasmodium falciparum esterase, putative 0.0084 0.1248 1
Onchocerca volvulus 0.0089 0.1351 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 460 nM Inhibition of ABHD6 in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 560 nM Inhibition of MAGL in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 5830 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

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.