Detailed information for compound 951833
Basic information
Technical information
- Name: Unnamed compound
- MW: 737.907 | Formula: C41H47N5O6S
-
H donors: 5
H acceptors: 6
LogP: 4.74
Rotable bonds: 16
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(N[C@H]([C@@H](C(=O)N1CSC([C@H]1C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(C)C)O)Cc1ccccc1)COc1c(C)cc(cc1C)NCc1ccncc1
- InChi: 1S/C41H47N5O6S/c1-25-18-30(43-22-28-14-16-42-17-15-28)19-26(2)37(25)52-23-34(48)44-32(20-27-10-6-5-7-11-27)36(49)40(51)46-24-53-41(3,4)38(46)39(50)45-35-31-13-9-8-12-29(31)21-33(35)47/h5-19,32-33,35-36,38,43,47,49H,20-24H2,1-4H3,(H,44,48)(H,45,50)/t32-,33+,35-,36-,38+/m0/s1
- InChiKey: LZKUFQZJJUVPHA-CTRNRRKFSA-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 |
|---|---|---|---|
| Plasmodium falciparum | plasmepsin II | 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 |
|---|---|---|---|---|
| Wolbachia endosymbiont of Brugia malayi | 6,7-dimethyl-8-ribityllumazine synthase | 0.1263 | 1 | 0.5 |
| Plasmodium vivax | plasmepsin IV, putative | 0.0088 | 0 | 0.5 |
| Mycobacterium ulcerans | 6,7-dimethyl-8-ribityllumazine synthase | 0.1263 | 1 | 0.5 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0088 | 0 | 0.5 |
| Plasmodium falciparum | plasmepsin IV | 0.0088 | 0 | 0.5 |
| Trichomonas vaginalis | Clan AA, family A1, cathepsin D-like aspartic peptidase | 0.0088 | 0 | 0.5 |
| Plasmodium falciparum | plasmepsin VI | 0.0088 | 0 | 0.5 |
| Toxoplasma gondii | aspartyl protease ASP1 | 0.0088 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0088 | 0 | 0.5 |
| Plasmodium vivax | aspartyl proteinase, putative | 0.0088 | 0 | 0.5 |
| Echinococcus granulosus | cathepsin d lysosomal aspartyl protease | 0.0088 | 0 | 0.5 |
| Echinococcus multilocularis | cathepsin d (lysosomal aspartyl protease) | 0.0088 | 0 | 0.5 |
| Plasmodium falciparum | plasmepsin II | 0.0088 | 0 | 0.5 |
| Toxoplasma gondii | aspartyl proteinase (eimepsin), putative | 0.0088 | 0 | 0.5 |
| Loa Loa (eye worm) | aspartic protease BmAsp-2 | 0.0088 | 0 | 0.5 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0088 | 0 | 0.5 |
| Plasmodium falciparum | plasmepsin I | 0.0088 | 0 | 0.5 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0088 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (lumazine synthase) | 0.1263 | 1 | 0.5 |
| Mycobacterium leprae | Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (Lumazine synthase). | 0.1263 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 0.49 uM | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 in type O+ human erythrocytes after 48 hrs as reduced [3H]hypoxanthine uptake | ChEMBL. | 18952439 |
| Inhibition (binding) | = 91 % | Inhibition of recombinant HIV1 protease at 50 nM | ChEMBL. | 18952439 |
| Ki (binding) | = 6 nM | Inhibition of Plasmodium falciparum plasmepsin-2 | ChEMBL. | 18952439 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18952439 |
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: CHEMBL452725
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.