Detailed information for compound 283255
Basic information
Technical information
- TDR Targets ID: 283255
- Name: AIDS166614
- MW: 770.647 | Formula: C41H46BF3N6O5
-
H donors: 3
H acceptors: 4
LogP: 6.22
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: CC[C@@H](B1OC2[C@](O1)(C)CC1CC2C1(C)C)NC(=O)[C@@H]1C[C@@](c2n1c(=O)c(cn2)NCc1cccc(c1)C(F)(F)F)(C)CC(=O)Nc1nccc2c1cccc2
- InChi: 1S/C41H46BF3N6O5/c1-6-31(42-55-33-28-17-26(38(28,2)3)18-40(33,5)56-42)49-35(53)30-19-39(4,20-32(52)50-34-27-13-8-7-11-24(27)14-15-46-34)37-48-22-29(36(54)51(30)37)47-21-23-10-9-12-25(16-23)41(43,44)45/h7-16,22,26,28,30-31,33,47H,6,17-21H2,1-5H3,(H,49,53)(H,46,50,52)/t26?,28?,30-,31-,33?,39-,40-/m0/s1
- InChiKey: NFTNEPNLSGDZGP-XPVGOEDESA-N
Network
Hover on a compound node to display the structore
Synonyms
- (6S,8S)-N-{(1R)-1-[(7aS)-5,5,7a-Trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]propyl}-8-[2-(1-isoquinolinylamino)-2-oxoethyl]-8-methyl-4-oxo-3-{[3-(trifluoromethyl)benzyl]amino}-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxamide
- AIDS-166614
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Hepatitis C virus | Hepatitis C virus NS3 protease/helicase | 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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0325 | 1 | 0.5 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0201 | 0.2291 | 0.2291 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0325 | 1 | 1 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0325 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0325 | 1 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0325 | 1 | 0.5 |
| Brugia malayi | FAD binding domain containing protein | 0.0325 | 1 | 1 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0325 | 1 | 1 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0325 | 1 | 0.5 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0325 | 1 | 1 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0325 | 1 | 0.5 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0325 | 1 | 0.5 |
| Leishmania major | p450 reductase, putative | 0.0325 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0325 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0325 | 1 | 1 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0325 | 1 | 0.5 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0325 | 1 | 1 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0325 | 1 | 0.5 |
| Chlamydia trachomatis | sulfite reductase | 0.0201 | 0.2291 | 0.5 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0288 | 0.7709 | 0.5 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0325 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0325 | 1 | 1 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0325 | 1 | 0.5 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0325 | 1 | 1 |
| Giardia lamblia | Hypothetical protein | 0.0288 | 0.7709 | 0.5 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0325 | 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: 504123
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.