Detailed information for compound 1691133
Basic information
Technical information
- Name: Unnamed compound
- MW: 368.425 | Formula: C18H28N2O6
-
H donors: 0
H acceptors: 3
LogP: 1.26
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)[C@H](N1C[C@@H]2O[C@H]([C@H](C1=O)O2)C(=O)N1CCCCC1)CC(C)C
- InChi: 1S/C18H28N2O6/c1-11(2)9-12(18(23)24-3)20-10-13-25-14(15(26-13)17(20)22)16(21)19-7-5-4-6-8-19/h11-15H,4-10H2,1-3H3/t12-,13-,14-,15-/m1/s1
- InChiKey: MNTZQPYJSPFTGX-KBUPBQIOSA-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 |
|---|---|---|---|
| Candida albicans | secretory aspartyl proteinase SAP2p | 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 |
|---|---|---|---|---|
| Plasmodium falciparum | plasmepsin V | 0.0021 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 1 | 1 |
| Toxoplasma gondii | aspartyl protease ASP1 | 0.0021 | 1 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0021 | 1 | 1 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0021 | 1 | 1 |
| Plasmodium vivax | aspartyl protease, putative | 0.0021 | 1 | 0.5 |
| Brugia malayi | Pepsin A precursor | 0.0021 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.6974 | 0.6974 |
| Echinococcus multilocularis | plexin a4 | 0.0021 | 0.9857 | 0.9857 |
| Loa Loa (eye worm) | aspartic protease BmAsp-2 | 0.0021 | 1 | 1 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0021 | 1 | 1 |
| Plasmodium falciparum | plasmepsin X | 0.0021 | 1 | 0.5 |
| Echinococcus multilocularis | cathepsin d (lysosomal aspartyl protease) | 0.0021 | 1 | 1 |
| Brugia malayi | aspartic protease BmAsp-1, identical | 0.0021 | 1 | 1 |
| Toxoplasma gondii | aspartyl protease ASP3 | 0.0021 | 1 | 0.5 |
| Echinococcus granulosus | plexin a4 | 0.0021 | 0.9857 | 0.9857 |
| Trichomonas vaginalis | Clan AA, family A1, cathepsin D-like aspartic peptidase | 0.0021 | 1 | 0.5 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0021 | 1 | 1 |
| Plasmodium falciparum | plasmepsin VI | 0.0021 | 1 | 0.5 |
| Toxoplasma gondii | aspartyl protease | 0.0021 | 1 | 0.5 |
| Plasmodium falciparum | plasmepsin VIII, putative | 0.0021 | 1 | 0.5 |
| Plasmodium vivax | aspartyl proteinase, putative | 0.0021 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.001 | 0.0393 | 0.0393 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0021 | 1 | 1 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0021 | 1 | 1 |
| Schistosoma mansoni | plexin | 0.0018 | 0.6974 | 0.6974 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0021 | 1 | 1 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0021 | 1 | 1 |
| Toxoplasma gondii | aspartyl proteinase (eimepsin), putative | 0.0021 | 1 | 0.5 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0021 | 1 | 1 |
| Schistosoma mansoni | memapsin-2 (A01 family) | 0.0021 | 1 | 1 |
| Echinococcus granulosus | cathepsin d lysosomal aspartyl protease | 0.0021 | 1 | 1 |
| Brugia malayi | Plexin repeat family protein | 0.0018 | 0.6974 | 0.6974 |
| Plasmodium vivax | plasmepsin V, putative | 0.0021 | 1 | 0.5 |
| Plasmodium falciparum | plasmepsin VII | 0.0021 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.001 | 0.0393 | 0.0393 |
| Onchocerca volvulus | 0.0021 | 1 | 1 | |
| Plasmodium falciparum | plasmepsin III | 0.0021 | 1 | 0.5 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0021 | 1 | 1 |
| Plasmodium vivax | aspartyl protease, putative | 0.0021 | 1 | 0.5 |
| Plasmodium vivax | plasmepsin IV, putative | 0.0021 | 1 | 0.5 |
| Plasmodium falciparum | plasmepsin II | 0.0021 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 1 | 1 |
| Loa Loa (eye worm) | aspartic protease BmAsp-1 | 0.0021 | 1 | 1 |
| Plasmodium vivax | aspartyl proteinase, putative | 0.0021 | 1 | 0.5 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0021 | 1 | 1 |
| Brugia malayi | plexin A | 0.0021 | 0.9857 | 0.9857 |
| Plasmodium falciparum | plasmepsin I | 0.0021 | 1 | 0.5 |
| Onchocerca volvulus | 0.0021 | 1 | 1 | |
| Schistosoma mansoni | plexin | 0.001 | 0.0393 | 0.0393 |
| Onchocerca volvulus | 0.0018 | 0.6974 | 0.6974 | |
| Brugia malayi | Eukaryotic aspartyl protease family protein | 0.0021 | 1 | 1 |
| Loa Loa (eye worm) | plexin A | 0.0021 | 0.9857 | 0.9857 |
| Brugia malayi | hypothetical protein | 0.0021 | 1 | 1 |
| Plasmodium vivax | aspartyl protease, putative | 0.0021 | 1 | 0.5 |
| Loa Loa (eye worm) | aspartyl protease 6 | 0.0021 | 1 | 1 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0021 | 1 | 1 |
| Plasmodium falciparum | plasmepsin IV | 0.0021 | 1 | 0.5 |
| Plasmodium falciparum | plasmepsin IX | 0.0021 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 1 | 1 |
| Toxoplasma gondii | eukaryotic aspartyl protease superfamily protein | 0.0021 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.89 uM | Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis | ChEMBL. | 23123016 |
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: CHEMBL2206676
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.