Detailed information for compound 1761535
Basic information
Technical information
- Name: Unnamed compound
- MW: 321.376 | Formula: C18H19N5O
-
H donors: 0
H acceptors: 4
LogP: 3.41
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN(C(=O)n1nnnc1Cc1ccc(cc1)c1ccccc1C)C
- InChi: 1S/C18H19N5O/c1-13-6-4-5-7-16(13)15-10-8-14(9-11-15)12-17-19-20-21-23(17)18(24)22(2)3/h4-11H,12H2,1-3H3
- InChiKey: CJXLJSBBNYQPFC-UHFFFAOYSA-N
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 | monoglyceride lipase | Starlite/ChEMBL | References |
| Rattus norvegicus | Anandamide amidohydrolase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | Anandamide amidohydrolase | 579 aa | 470 aa | 28.3 % |
| Plasmodium falciparum | esterase, putative | monoglyceride lipase | 303 aa | 254 aa | 19.7 % |
| Onchocerca volvulus | Anandamide amidohydrolase | 579 aa | 539 aa | 34.7 % | |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | Anandamide amidohydrolase | 579 aa | 470 aa | 28.7 % |
| Schistosoma japonicum | Fatty-acid amide hydrolase 1, putative | Anandamide amidohydrolase | 579 aa | 499 aa | 24.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.0084 | 0.4683 | 0.5 |
| Leishmania major | monoglyceride lipase, putative | 0.0084 | 0.4683 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.0084 | 0.4683 | 0.5 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.0123 | 1 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0.4683 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0.4683 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Plasmodium falciparum | lysophospholipase, putative | 0.0084 | 0.4683 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0.4683 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 1 | 1 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0084 | 0.4683 | 0.5 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0123 | 1 | 1 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0.4683 | 0.5 |
| Plasmodium vivax | PST-A protein | 0.0084 | 0.4683 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0084 | 0.4683 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0123 | 1 | 1 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Mycobacterium ulcerans | lysophospholipase | 0.0084 | 0.4683 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Plasmodium falciparum | lysophospholipase, putative | 0.0084 | 0.4683 | 0.5 |
| Schistosoma mansoni | amidase | 0.0123 | 1 | 1 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Onchocerca volvulus | Dopamine\/Ecdysteroid receptor homolog | 0.005 | 0 | 0.5 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0084 | 0.4683 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Onchocerca volvulus | Neuropeptide F receptor homolog | 0.005 | 0 | 0.5 |
| Mycobacterium leprae | POSSIBLE LYSOPHOSPHOLIPASE | 0.0084 | 0.4683 | 0.5 |
| Trichomonas vaginalis | valacyclovir hydrolase, putative | 0.0084 | 0.4683 | 0.5 |
| Plasmodium falciparum | esterase, putative | 0.0084 | 0.4683 | 0.5 |
| Mycobacterium tuberculosis | Possible lysophospholipase | 0.0084 | 0.4683 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0084 | 0.4683 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0084 | 0.4683 | 0.5 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0123 | 1 | 1 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Trypanosoma cruzi | monoglyceride lipase, putative | 0.0084 | 0.4683 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0084 | 0.4683 | 0.5 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0123 | 1 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0.4683 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 48.7 uM | Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis | ChEMBL. | 23474898 |
| Efficacy (binding) | < 10 % | Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis relative to ionomycin | ChEMBL. | 23474898 |
| Efficacy (binding) | = 348.8 % | Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis relative to allyl isothiocyanate | ChEMBL. | 23474898 |
| IC50 (binding) | = 35.5 nM | Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis | ChEMBL. | 23474898 |
| IC50 (binding) | > 1000 nM | Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis | ChEMBL. | 23474898 |
| IC50 (binding) | = 45.2 uM | Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis | ChEMBL. | 23474898 |
| IC50 (binding) | > 100 uM | Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis | ChEMBL. | 23474898 |
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.
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: CHEMBL2376867
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.