Detailed information for compound 1101502
Basic information
Technical information
- Name: Unnamed compound
- MW: 433.457 | Formula: C24H23N3O5
-
H donors: 0
H acceptors: 3
LogP: 4.35
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N1CCN(CC1)Cc1cccc(c1)Oc1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
- InChi: 1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2
- InChiKey: QNYRAEKLMNDRFY-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 | monoglyceride lipase | Starlite/ChEMBL | References |
| Mus musculus | fatty acid amide hydrolase | Starlite/ChEMBL | References |
| Mus musculus | abhydrolase domain containing 6 | 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 |
|---|---|---|---|---|---|
| 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 % |
| Plasmodium falciparum | epoxide hydrolase 2 | abhydrolase domain containing 6 | 336 aa | 295 aa | 19.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0 | 0.5 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0123 | 0.0937 | 0.5 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.0123 | 0.0937 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.0937 | 0.5 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0123 | 0.0937 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0 | 0.5 |
| Brugia malayi | amidase | 0.0123 | 0.0937 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0 | 0.5 |
| Mycobacterium leprae | POSSIBLE LYSOPHOSPHOLIPASE | 0.009 | 0.0148 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0 | 0.5 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0084 | 0 | 0.5 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0084 | 0 | 0.5 |
| Plasmodium falciparum | esterase, putative | 0.0084 | 0 | 0.5 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0123 | 0.0937 | 0.5 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0084 | 0 | 0.5 |
| Schistosoma mansoni | amidase | 0.0123 | 0.0937 | 0.5 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0084 | 0 | 0.5 |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.0084 | 0 | 0.5 |
| Trichomonas vaginalis | valacyclovir hydrolase, putative | 0.0084 | 0 | 0.5 |
| Leishmania major | monoglyceride lipase, putative | 0.0084 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0084 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0084 | 0 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0084 | 0 | 0.5 |
| Mycobacterium ulcerans | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD | 0.0499 | 1 | 1 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0084 | 0 | 0.5 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0123 | 0.0937 | 0.5 |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.0084 | 0 | 0.5 |
| Plasmodium vivax | PST-A protein | 0.0084 | 0 | 0.5 |
| Trypanosoma cruzi | monoglyceride lipase, putative | 0.0084 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | In vivo inhibition of FAAH in mouse at 100 mg/kg, po | ChEMBL. | 20099888 | |
| Activity (functional) | In vivo inhibition of MAGL in mouse at 100 mg/kg, po | ChEMBL. | 20099888 | |
| Activity (ADMET) | Toxicity in mouse assessed as death at 20 mg/kg, ip for 6 days | ChEMBL. | 20099888 | |
| Activity (functional) | In vivo inhibition of MAGL in mouse at 20 mg/kg, ip | ChEMBL. | 20099888 | |
| Activity (functional) | In vivo inhibition of FAAH in mouse at 20 mg/kg, ip | ChEMBL. | 20099888 | |
| IC50 (binding) | = 13 nM | Inhibition of FAAH in mouse brain membrane | ChEMBL. | 20099888 |
| IC50 (binding) | = 19 nM | Inhibition of MAGL in mouse brain membrane | ChEMBL. | 20099888 |
| IC50 (binding) | = 50 nM | Inhibition of ABHD6 in mouse brain membrane | ChEMBL. | 20099888 |
| IC50 (binding) | > 50 uM | Inhibition of NTE in mouse brain membrane | ChEMBL. | 20099888 |
| Inhibition (binding) | Inhibition of TAMRA-FP-labeled FAAH in mouse brain membrane at 10 uM after 1 hr by fluorescent gel scanning assay | ChEMBL. | 24083878 | |
| Inhibition (binding) | = 10 % | Inhibition of mouse DAGLalpha expressed in HEK293T cell membrane using [14C]SAG substrate at 10000 nM by scintillation counting based radio-TLC assay | ChEMBL. | 22738638 |
| Inhibition (binding) | = 50 % | Inhibition of NTE in mouse brain membrane at 100 uM | ChEMBL. | 20099888 |
| Inhibition (binding) | = 55 % | Inhibition of human DAGLalpha expressed in HEK293T cell membrane using [14C]SAG substrate at 10 uM using JZL184 pretreated protein in detergent free solution by FRET assay | ChEMBL. | 22738638 |
| Inhibition (binding) | = 84 % | Inhibition of human DAGLalpha expressed in HEK293T cell membrane using [14C]SAG substrate at 10 uM in detergent free solution by FRET assay | ChEMBL. | 22738638 |
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: CHEMBL606201
Bibliographic References
3 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.