Detailed information for compound 1171910

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.521 | Formula: C27H27N3O4
  • H donors: 2 H acceptors: 3 LogP: 4.27 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(C(=O)Nc1ccc2c(c1)c(Cc1cccc(n1)c1cccc3c1OCO3)cn2C)(C)C
  • InChi: 1S/C27H27N3O4/c1-27(2,15-31)26(32)29-19-10-11-23-21(13-19)17(14-30(23)3)12-18-6-4-8-22(28-18)20-7-5-9-24-25(20)34-16-33-24/h4-11,13-14,31H,12,15-16H2,1-3H3,(H,29,32)
  • InChiKey: ICCWLTVCIXVGMW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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 cannabinoid receptor 1 (brain) 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0038 0.0318 0.0984
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0318 0.0318
Echinococcus granulosus cyclin dependent kinase 5 0.0137 0.2126 0.2126
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0038 0.0318 0.0318
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0743 0.3104
Plasmodium falciparum protein kinase 5 0.0137 0.2126 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0038 0.0318 0.0318
Loa Loa (eye worm) hypothetical protein 0.0038 0.0318 0.0318
Trypanosoma cruzi cdc2-related kinase 1 0.0137 0.2126 1
Echinococcus granulosus cyclin dependent kinase 1 0.0137 0.2126 0.2126
Loa Loa (eye worm) hypothetical protein 0.0133 0.2065 0.2065
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.0575 0.2263
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0318 0.0318
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.0575 0.0575
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0743 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0318 0.0984
Onchocerca volvulus 0.0021 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0137 0.2126 1
Brugia malayi Cytochrome P450 family protein 0.0028 0.0121 0.0121
Trypanosoma cruzi cdc2-related kinase 1 0.0137 0.2126 1
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0743 0.1087
Echinococcus granulosus cyclin dependent kinase 0.0137 0.2126 0.2126
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0743 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0137 0.2126 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0743 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0575 0.2263
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0565 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0575 0.1419
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.0575 0.2263
Brugia malayi Cytochrome P450 family protein 0.0028 0.0121 0.0121
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0575 0.1419
Echinococcus multilocularis cyclin dependent kinase 0.0137 0.2126 0.2126
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.067 0.067
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0059 0.0702 0.0702
Trichomonas vaginalis CMGC family protein kinase 0.0137 0.2126 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0038 0.0318 0.0318
Schistosoma mansoni serine/threonine protein kinase 0.0565 1 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0318 0.0318
Giardia lamblia Kinase, CMGC CDK 0.0137 0.2126 1
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0565 1 1
Brugia malayi MAP kinase sur-1 0.0052 0.0575 0.0575
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0318 0.0984
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.0575 0.2263
Schistosoma mansoni serine/threonine protein kinase 0.0137 0.2126 0.2126
Brugia malayi Cytochrome P450 family protein 0.0058 0.067 0.067
Schistosoma mansoni lipoxygenase 0.0059 0.0702 0.0702
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0059 0.0702 0.0702
Onchocerca volvulus 0.0021 0 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0137 0.2126 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0743 0.0743
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0575 0.2263
Trypanosoma cruzi cdc2-related kinase 3 0.0137 0.2126 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0137 0.2126 0.2126
Echinococcus multilocularis cyclin dependent kinase 5 0.0137 0.2126 0.2126
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.0575 0.0575
Echinococcus multilocularis cyclin dependent kinase 1 0.0137 0.2126 0.2126
Brugia malayi cell division control protein 2 homolog 0.0137 0.2126 0.2126
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0038 0.0318 0.0318
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0743 1
Schistosoma mansoni serine/threonine protein kinase 0.0137 0.2126 0.2126
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.0575 0.0575
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.0575 0.0575
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.0575 0.0575
Plasmodium vivax protein kinase Crk2 0.0137 0.2126 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0575 0.0575
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0565 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.0575 0.2263
Trichomonas vaginalis CMGC family protein kinase 0.0137 0.2126 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0137 0.2126 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0575 0.1419
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0121 0.0121
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.0575 0.2263
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0137 0.2126 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0244 0.41 0.41
Trypanosoma brucei protein kinase, putative 0.0052 0.0575 0.2263
Giardia lamblia Kinase, CMGC CDK 0.0137 0.2126 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0137 0.2126 0.2126
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0743 0.0743
Brugia malayi Protein kinase domain containing protein 0.0137 0.2126 0.2126
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0137 0.2126 0.2126
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.0575 0.1419
Trypanosoma brucei cdc2-related kinase 3 0.0137 0.2126 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0318 0.0984
Brugia malayi follicle stimulating hormone receptor 0.0244 0.41 0.41
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0137 0.2126 0.2126
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0743 0.0743
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0318 0.0318
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0575 0.1419
Entamoeba histolytica cell division protein kinase 2, putative 0.0137 0.2126 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0121 0.0121
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0121 0.0121
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0137 0.2126 0.2126
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0743 0.0743
Echinococcus granulosus ubiquitin specific protease 41 0.0038 0.0318 0.0318
Trypanosoma brucei cdc2-related kinase 1 0.0137 0.2126 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0137 0.2126 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.007 uM Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay ChEMBL. 20719511

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.

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