Detailed information for compound 348660
Basic information
Technical information
- TDR Targets ID: 348660
- Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminom ethylideneamino)-1-[[(2S)-1-(1H-indol-3-yl)-3 -oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino ]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benz amide
- MW: 689.847 | Formula: C36H51N9O5
-
H donors: 8
H acceptors: 5
LogP: 2.08
Rotable bonds: 26
Rule of 5 violations (Lipinski): 3 - SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C=O)CCCN=C(N)N)NC(=O)[C@@H](NC(=O)c1ccccc1)CCCC
- InChi: 1S/C36H51N9O5/c1-2-3-15-29(43-32(47)24-12-5-4-6-13-24)34(49)44-30(17-9-10-19-37)35(50)45-31(18-11-20-40-36(38)39)33(48)42-26(23-46)21-25-22-41-28-16-8-7-14-27(25)28/h4-8,12-14,16,22-23,26,29-31,41H,2-3,9-11,15,17-21,37H2,1H3,(H,42,48)(H,43,47)(H,44,49)(H,45,50)(H4,38,39,40)/t26-,29-,30-,31-/m0/s1
- InChiKey: LRUGICXKSYJAMC-LKZKAFSPSA-N
Network
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Synonyms
- N-[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-formyl-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pentyl]carbamoyl]pentyl]benzamide
- N-[(1S)-1-[[[(1S)-5-amino-1-[[[(1S)-1-[[[(1S)-1-formyl-2-(1H-indol-3-yl)ethyl]amino]-oxomethyl]-4-guanidinobutyl]amino]-oxomethyl]pentyl]amino]-oxomethyl]pentyl]benzamide
- N-[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-(1H-indol-3-yl)-3-oxo-propan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-1-oxo-hexan-2-yl]benzamide
- N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxo-propan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-1-oxo-hexan-2-yl]benzamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Dengue virus type 2 (strain Thailand/16681/1984) (DENV-2) | Dengue virus type 2 NS3 protein | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | ubiquinol-cytochrome c reductase | 0.0084 | 1 | 1 |
| Echinococcus multilocularis | ubiquinol cytochrome c reductase, Rieske | 0.0084 | 1 | 1 |
| Plasmodium falciparum | cytochrome b-c1 complex subunit Rieske, putative | 0.0039 | 0.4328 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | Rieske Fe-S protein | 0.0039 | 0.4328 | 0.5 |
| Mycobacterium ulcerans | oxidoreductase | 0.0006 | 0.0262 | 0.5 |
| Plasmodium vivax | ubiquinol cytochrome c oxidoreductase, putative | 0.0039 | 0.4328 | 1 |
| Plasmodium vivax | ferrodoxin reductase, putative | 0.0006 | 0.0262 | 0.0605 |
| Mycobacterium ulcerans | dioxygenase | 0.0006 | 0.0262 | 0.5 |
| Brugia malayi | ubiquinol-cytochrome c reductase, iron-sulfur subunit family protein | 0.0084 | 1 | 1 |
| Mycobacterium tuberculosis | Unknown protein | 0.0006 | 0.0262 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0006 | 0.0262 | 0.0262 |
| Trypanosoma brucei | rieske iron-sulfur protein, mitochondrial precursor | 0.0039 | 0.4328 | 1 |
| Trichomonas vaginalis | ribosomal RNA methyltransferase, putative | 0.0004 | 0 | 0.5 |
| Echinococcus granulosus | ubiquinol cytochrome c reductase Rieske | 0.0084 | 1 | 1 |
| Mycobacterium ulcerans | ring-hydroxylating dioxygenase, large terminal subunit | 0.0006 | 0.0262 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0006 | 0.0262 | 0.5 |
| Mycobacterium leprae | Probable Rieske iron-sulfur protein QcrA (Ubiquinol-cytochrome C reductase iron-sulfur subunit) | 0.0006 | 0.0262 | 0.5 |
| Schistosoma mansoni | ubiquinol--cytochrome C reductase | 0.0084 | 1 | 1 |
| Onchocerca volvulus | Putative ribosomal RNA methyltransferase | 0.0004 | 0 | 0.5 |
| Toxoplasma gondii | rieske [2fe-2s] domain-containing protein | 0.0006 | 0.0262 | 0.0605 |
| Mycobacterium ulcerans | oxidoreductase | 0.0006 | 0.0262 | 0.5 |
| Toxoplasma gondii | pyridine nucleotide-disulfide oxidoreductase domain-containing protein | 0.0006 | 0.0262 | 0.0605 |
| Toxoplasma gondii | ubiquinol cytochrome c oxidoreductase, putative | 0.0039 | 0.4328 | 1 |
| Plasmodium falciparum | ferrodoxin reductase-like protein | 0.0006 | 0.0262 | 0.0605 |
| Mycobacterium ulcerans | oxidoreductase | 0.0006 | 0.0262 | 0.5 |
| Mycobacterium tuberculosis | Probable rieske iron-sulfur protein QcrA | 0.0006 | 0.0262 | 0.5 |
| Leishmania major | reiske iron-sulfur protein precursor, putative | 0.0039 | 0.4328 | 1 |
| Mycobacterium ulcerans | Rieske iron-sulfur protein QcrA | 0.0006 | 0.0262 | 0.5 |
| Treponema pallidum | cell division protein (ftsJ) | 0.0004 | 0 | 0.5 |
| Trypanosoma cruzi | rieske iron-sulfur protein, mitochondrial precursor, putative | 0.0039 | 0.4328 | 1 |
| Mycobacterium tuberculosis | Possible dioxygenase | 0.0006 | 0.0262 | 0.5 |
| Trypanosoma cruzi | rieske iron-sulfur protein, mitochondrial precursor, putative | 0.0039 | 0.4328 | 1 |
| Entamoeba histolytica | ribosomal RNA methyltransferase, putative | 0.0004 | 0 | 0.5 |
| Giardia lamblia | FtsJ cell division protein, putative | 0.0004 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 7.5 uM | Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B | ChEMBL. | 16246563 |
| Ki (binding) | = 7.5 uM | Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B | ChEMBL. | 16246563 |
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: CHEMBL433993
- PubChem: 11974732
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.