Detailed information for compound 180003
Basic information
Technical information
- Name: Unnamed compound
- MW: 870.811 | Formula: C43H64BFN6O11
-
H donors: 7
H acceptors: 9
LogP: 1.14
Rotable bonds: 25
Rule of 5 violations (Lipinski): 3 - SMILES: OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)CCc1cccc(c1)F)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)N
- InChi: 1S/C43H64BFN6O11/c1-22(2)35(49-38(57)28(14-16-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-17-9-12-29(51)39(58)48-32(15-13-24-10-8-11-26(45)18-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h8,10-11,18,22-23,25,27-32,35-36H,9,12-17,19-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t25-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1
- InChiKey: KYPZBGGTQGARRZ-XHEPKHHKSA-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 |
|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0285 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0285 | 1 | 1 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0285 | 1 | 1 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0285 | 1 | 1 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0285 | 1 | 0.5 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0285 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0285 | 1 | 0.5 |
| Giardia lamblia | Hypothetical protein | 0.0253 | 0.7709 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0285 | 1 | 1 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0176 | 0.2291 | 0.2291 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0285 | 1 | 0.5 |
| Chlamydia trachomatis | sulfite reductase | 0.0176 | 0.2291 | 0.5 |
| Brugia malayi | FAD binding domain containing protein | 0.0285 | 1 | 1 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0285 | 1 | 1 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0253 | 0.7709 | 0.5 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0285 | 1 | 1 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0285 | 1 | 0.5 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0285 | 1 | 1 |
| Leishmania major | p450 reductase, putative | 0.0285 | 1 | 1 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0285 | 1 | 0.5 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0285 | 1 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0285 | 1 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0285 | 1 | 0.5 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0285 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0285 | 1 | 1 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0285 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | uM | Inhibitory concentration against Human pancreatic Serine protease chymotrypsin. | ChEMBL. | 12372533 |
| IC50 (binding) | uM | Inhibitory concentration against Human leukocyte Elastase; NT denotes not tested | ChEMBL. | 12372533 |
| IC50 (binding) | 0 uM | Inhibitory concentration against Human leukocyte Elastase; NT denotes not tested | ChEMBL. | 12372533 |
| IC50 (binding) | NT 0 uM | Inhibitory concentration against Human pancreatic Serine protease chymotrypsin. | ChEMBL. | 12372533 |
| Ki (binding) | = 0.009 uM | Binding affinity against Hepatitis C virus NS3 protease | ChEMBL. | 12372533 |
| Ki (binding) | = 0.009 uM | Binding affinity against Hepatitis C virus NS3 protease | ChEMBL. | 12372533 |
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: CHEMBL108449
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.