Detailed information for compound 323990
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: CCCC(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+/m0/s1
- InChiKey: GTBJOPZBMTXXNS-HDADPHTOSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Giardia lamblia | Histone deacetylase | 0.0205 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, 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 | SmCB2 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 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0205 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.7342 | 0.7342 |
| Leishmania major | histone deacetylase, putative | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0205 | 1 | 0.5 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0205 | 1 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.7342 | 0.7342 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0205 | 1 | 1 |
| Brugia malayi | Histone deacetylase 1 | 0.0205 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0205 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.7342 | 0.7342 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0166 | 0.7342 | 0.7342 |
| Loa Loa (eye worm) | hypothetical protein | 0.0166 | 0.7342 | 0.7342 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0205 | 1 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.7342 | 0.7342 |
| Schistosoma mansoni | histone deacetylase | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0205 | 1 | 0.5 |
| Brugia malayi | cathepsin B-like cysteine proteinase | 0.0166 | 0.7342 | 0.7342 |
| Leishmania major | histone deacetylase, putative | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0205 | 1 | 0.5 |
| Schistosoma mansoni | histone deacetylase | 0.0205 | 1 | 1 |
| Onchocerca volvulus | Histone deacetylase 10 homolog | 0.0058 | 0 | 0.5 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.7342 | 0.7342 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0205 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0205 | 1 | 1 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0205 | 1 | 1 |
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 |
| IC50 (functional) | = 4.35 uM | Inhibitory concentration against hepatitis C virus in replicon 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) | = 126 uM | Binding affinity towards human elastase | ChEMBL. | 15341970 |
| Ki (binding) | = 146 uM | Binding affinity towards human cathepsin L | ChEMBL. | 15341970 |
| Ratio (functional) | > 22 | Ratio of CC50 to that of IC50 value | 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: 408741
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.