Detailed information for compound 353130
Basic information
Technical information
- TDR Targets ID: 353130
- Name: N'-benzyl-N-(1,3,4-trioxoisoquinolin-6-yl)but anediamide
- MW: 379.366 | Formula: C20H17N3O5
-
H donors: 3
H acceptors: 5
LogP: 0.45
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(NCc1ccccc1)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
- InChi: 1S/C20H17N3O5/c24-16(21-11-12-4-2-1-3-5-12)8-9-17(25)22-13-6-7-14-15(10-13)18(26)20(28)23-19(14)27/h1-7,10H,8-9,11H2,(H,21,24)(H,22,25)(H,23,27,28)
- InChiKey: LCWYDLIAHDDLDJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N'-benzyl-N-(1,3,4-trioxo-6-isoquinolyl)butanediamide
- N'-(phenylmethyl)-N-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
- N'-benzyl-N-(1,3,4-triketo-6-isoquinolyl)succinamide
- N'-(phenylmethyl)-N-(1,3,4-trioxo-6-isoquinolyl)butanediamide
- N'-(benzyl)-N-(1,3,4-triketo-6-isoquinolyl)succinamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | caspase 3, apoptosis-related cysteine peptidase | 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 |
|---|---|---|---|---|---|
| Brugia malayi | Cell death protein 3 precursor | caspase 3, apoptosis-related cysteine peptidase | 277 aa | 253 aa | 38.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0152 | 1 | 0.5 |
| Echinococcus granulosus | caspase 3 apoptosis cysteine peptidase | 0.012 | 0.5005 | 1 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0152 | 1 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0152 | 1 | 0.5 |
| Schistosoma mansoni | caspase-3 (C14 family) | 0.012 | 0.5005 | 0.5 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0152 | 1 | 0.5 |
| Mycobacterium ulcerans | lysophospholipase | 0.0152 | 1 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0152 | 1 | 0.5 |
| Trypanosoma cruzi | monoglyceride lipase, putative | 0.0152 | 1 | 0.5 |
| Plasmodium falciparum | esterase, putative | 0.0152 | 1 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0152 | 1 | 0.5 |
| Mycobacterium leprae | POSSIBLE LYSOPHOSPHOLIPASE | 0.0152 | 1 | 0.5 |
| Plasmodium vivax | PST-A protein | 0.0152 | 1 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0152 | 1 | 0.5 |
| Echinococcus multilocularis | caspase 3, apoptosis cysteine peptidase | 0.012 | 0.5005 | 1 |
| Echinococcus granulosus | caspase | 0.012 | 0.5005 | 1 |
| Schistosoma mansoni | caspase-7 (C14 family) | 0.012 | 0.5005 | 0.5 |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.0152 | 1 | 0.5 |
| Leishmania major | monoglyceride lipase, putative | 0.0152 | 1 | 0.5 |
| Trichomonas vaginalis | valacyclovir hydrolase, putative | 0.0152 | 1 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0152 | 1 | 0.5 |
| Mycobacterium tuberculosis | Possible lysophospholipase | 0.0152 | 1 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0152 | 1 | 0.5 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0152 | 1 | 0.5 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0152 | 1 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0152 | 1 | 0.5 |
| Echinococcus multilocularis | caspase | 0.012 | 0.5005 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0152 | 1 | 0.5 |
Activities
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
- PubChem: 11545354
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.