Detailed information for compound 1602380
Basic information
Technical information
- Name: Unnamed compound
- MW: 437.447 | Formula: C19H27N5O7
-
H donors: 3
H acceptors: 6
LogP: -1.1
Rotable bonds: 14
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)/C=C/C(=O)N(NC(=O)[C@@H]1CCCN1C(=O)/C(=C/C)/NC(=O)C)CC(=O)N
- InChi: 1S/C19H27N5O7/c1-4-13(21-12(3)25)19(30)23-10-6-7-14(23)18(29)22-24(11-15(20)26)16(27)8-9-17(28)31-5-2/h4,8-9,14H,5-7,10-11H2,1-3H3,(H2,20,26)(H,21,25)(H,22,29)/b9-8+,13-4-/t14-/m0/s1
- InChiKey: ZXRAADWJDYNJKC-IWKCOGPUSA-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 |
|---|---|---|---|
| Mus musculus | legumain | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Echinococcus granulosus | neuropeptide s receptor | 0.0353 | 0.1351 | 0.1351 |
| Trypanosoma cruzi | serine carboxypeptidase (CBP1), putative | 0.2341 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.014 | 0.0425 | 0.0425 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0522 | 0.2088 | 0.2088 |
| Toxoplasma gondii | peptidase c13 family protein | 0.0042 | 0 | 0.5 |
| Plasmodium vivax | GPI-anchor transamidase, putative | 0.0042 | 0 | 0.5 |
| Schistosoma mansoni | family S10 non-peptidase homologue (S10 family) | 0.2341 | 1 | 1 |
| Brugia malayi | Peptidase C13 family protein | 0.0183 | 0.061 | 0.061 |
| Trichomonas vaginalis | Clan CD, family C13, legumain-like cysteine peptidase | 0.0183 | 0.061 | 1 |
| Schistosoma mansoni | lysosomal protective protein precursor (cathepsin A) (carboxypeptidase | 0.0231 | 0.0822 | 0.0822 |
| Echinococcus granulosus | geminin | 0.0128 | 0.0374 | 0.0374 |
| Echinococcus granulosus | lysosomal protective protein | 0.2341 | 1 | 1 |
| Echinococcus multilocularis | neuropeptide receptor A26 | 0.0353 | 0.1351 | 0.1351 |
| Trichomonas vaginalis | Clan CD, family C13, legumain-like cysteine peptidase | 0.0183 | 0.061 | 1 |
| Plasmodium falciparum | GPI-anchor transamidase, putative | 0.0042 | 0 | 0.5 |
| Giardia lamblia | GPI-anchor transamidase, putative | 0.0042 | 0 | 0.5 |
| Echinococcus multilocularis | neuropeptide s receptor | 0.0353 | 0.1351 | 0.1351 |
| Trypanosoma cruzi | serine peptidase, Clan SC, Family S10, putative | 0.2341 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0128 | 0.0374 | 0.0374 |
| Schistosoma mansoni | family C13 non-peptidase homologue (C13 family) | 0.0183 | 0.061 | 0.061 |
| Echinococcus multilocularis | lysosomal protective protein | 0.2341 | 1 | 1 |
| Trypanosoma cruzi | serine peptidase, Clan SC, Family S10, putative | 0.2341 | 1 | 1 |
| Schistosoma mansoni | family S10 unassigned peptidase (S10 family) | 0.2341 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2341 | 1 | 1 |
| Echinococcus multilocularis | family S10 non peptidase ue (S10 family) | 0.211 | 0.8993 | 0.8993 |
| Schistosoma mansoni | hypothetical protein | 0.0128 | 0.0374 | 0.0374 |
| Trichomonas vaginalis | Clan CD, family C13, legumain-like cysteine peptidase | 0.0183 | 0.061 | 1 |
| Echinococcus granulosus | family S10 non peptidase ue S10 family | 0.211 | 0.8993 | 0.8993 |
| Trypanosoma cruzi | serine carboxypeptidase (CBP1), putative | 0.2341 | 1 | 1 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S10 | 0.2341 | 1 | 1 |
| Trichomonas vaginalis | Clan CD, family C13, legumain-like cysteine peptidase | 0.0183 | 0.061 | 1 |
| Leishmania major | serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 | 0.2341 | 1 | 1 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0522 | 0.2088 | 0.2088 |
| Loa Loa (eye worm) | peptidase C13 family protein | 0.0183 | 0.061 | 0.061 |
| Onchocerca volvulus | Uncharacterized serine carboxypeptidase homolog | 0.2341 | 1 | 1 |
| Trichomonas vaginalis | Clan CD, family C13, legumain-like cysteine peptidase | 0.0183 | 0.061 | 1 |
| Schistosoma mansoni | hemoglobinase (C13 family) | 0.0183 | 0.061 | 0.061 |
| Schistosoma mansoni | hemoglobinase (C13 family) | 0.0183 | 0.061 | 0.061 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S10 | 0.2341 | 1 | 1 |
| Trichomonas vaginalis | Clan CD, family C13, legumain-like cysteine peptidase | 0.0183 | 0.061 | 1 |
| Echinococcus granulosus | neuropeptide receptor A26 | 0.0353 | 0.1351 | 0.1351 |
| Schistosoma mansoni | hypothetical protein | 0.0128 | 0.0374 | 0.0374 |
| Echinococcus granulosus | microtubule associated protein 2 | 0.0522 | 0.2088 | 0.2088 |
| Entamoeba histolytica | GPI-anchor transamidase, putative | 0.0042 | 0 | 0.5 |
| Trichomonas vaginalis | Clan CD, family C13, legumain-like cysteine peptidase | 0.0183 | 0.061 | 1 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S10 | 0.2341 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 141 nM | Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry | ChEMBL. | 22243962 |
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: CHEMBL1950110
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.