Detailed information for compound 1745302
Basic information
Technical information
- Name: Unnamed compound
- MW: 655.785 | Formula: C33H49N7O7
-
H donors: 4
H acceptors: 8
LogP: 2.11
Rotable bonds: 20
Rule of 5 violations (Lipinski): 2 - SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H]([C@H](OC)C)NC(=O)c1nccnc1
- InChi: 1S/C33H49N7O7/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(3,4)5)39-29(43)24(18(2)47-6)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t18-,19?,21?,22+,24+,25+,27-/m1/s1
- InChiKey: GTBJOPZBMTXXNS-TVXYOILYSA-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 |
|---|---|---|---|
| Homo sapiens | cathepsin B | Starlite/ChEMBL | References |
| 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | dipeptidyl aminopeptidase 1 | cathepsin B | 339 aa | 368 aa | 26.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | histone deacetylase 3 | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0205 | 1 | 1 |
| Brugia malayi | Histone deacetylase 1 | 0.0205 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0205 | 1 | 0.5 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.7342 | 0.7342 |
| Leishmania major | histone deacetylase, putative | 0.0205 | 1 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.7342 | 0.7342 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0205 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.7342 | 0.7342 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.7342 | 0.7342 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0205 | 1 | 1 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0166 | 0.7342 | 0.7342 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0205 | 1 | 0.5 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Giardia lamblia | Histone deacetylase | 0.0205 | 1 | 0.5 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0205 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0205 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Onchocerca volvulus | Histone deacetylase 10 homolog | 0.0058 | 0 | 0.5 |
| Schistosoma mansoni | histone deacetylase | 0.0205 | 1 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.7342 | 0.7342 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Leishmania major | histone deacetylase, putative | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Brugia malayi | cathepsin B-like cysteine proteinase | 0.0166 | 0.7342 | 0.7342 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0205 | 1 | 0.5 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.7342 | 0.7342 |
| Schistosoma mansoni | histone deacetylase | 0.0205 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0166 | 0.7342 | 0.7342 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.7342 | 0.7342 |
| Loa Loa (eye worm) | hypothetical protein | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0166 | 0.7342 | 0.7342 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (functional) | > 100 uM | Cytotoxic concentration against Huh-7 liver cells in XTT cytotoxicity assay | ChEMBL. | 15341970 |
| Ki (binding) | = 0.15 uM | Inhibition of HCV NS3 protease in the pNA based inhibition assay | ChEMBL. | 15341970 |
| Ki (binding) | = 7.3 uM | Binding affinity towards human cathepsin B | ChEMBL. | 15341970 |
| Ki (binding) | > 50 uM | Binding affinity towards human trypsin | ChEMBL. | 15341970 |
| Ki (binding) | > 50 uM | Binding affinity towards human plasmin | ChEMBL. | 15341970 |
| Ki (binding) | > 50 uM | Binding affinity towards human kallikrein | ChEMBL. | 15341970 |
| Ki (binding) | > 50 uM | Binding affinity towards human thrombin | ChEMBL. | 15341970 |
| Ki (binding) | > 50 uM | Binding affinity towards human Chymotrypsinogen | ChEMBL. | 15341970 |
| Ki (binding) | = 146 uM | Binding affinity towards human cathepsin L | ChEMBL. | 15341970 |
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: CHEMBL2371796
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.