Detailed information for compound 62946
Basic information
Technical information
- TDR Targets ID: 62946
- Name: ethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperid in-4-yl]ethoxy]benzoate
- MW: 369.457 | Formula: C21H27N3O3
-
H donors: 0
H acceptors: 3
LogP: 3.69
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C
- InChi: 1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
- InChiKey: KCHIOGFOPPOUJC-UHFFFAOYSA-N
Network
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Synonyms
- ethyl 4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]benzoate
- 4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]benzoic acid ethyl ester
- 4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]benzoic acid ethyl ester
- pirodavir
- 124436-59-5
- Pirodavir [USAN:BAN:INN]
- D05506
- Pirodavir (USAN)
- Pirodavirum [INN-Latin]
- J77
- R77975
- (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE
- R 77975
- AIDS-070977
- AIDS070977
- R-77975
- Benzoic acid, 4-(2-(1-(6-methyl-3-pyridazinyl)-4-piperidinyl)ethoxy)-, ethyl ester
- Ethyl p-(2-(1-(6-methyl-3-pyridazinyl)-4-piperidyl)ethoxy)benzoate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Human rhinovirus sp. | Human rhinovirus A protease | Starlite/ChEMBL | References |
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 |
|---|---|---|---|---|
| Schistosoma mansoni | prolyl oligopeptidase (S09 family) | 0.0149 | 1 | 0.5 |
| Leishmania major | prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative | 0.0149 | 1 | 1 |
| Trypanosoma cruzi | prolyl endopeptidase | 0.0149 | 1 | 1 |
| Onchocerca volvulus | Prolyl endopeptidase homolog | 0.0149 | 1 | 0.5 |
| Schistosoma mansoni | prolyl oligopeptidase (S09 family) | 0.0149 | 1 | 0.5 |
| Trypanosoma brucei | prolyl endopeptidase | 0.0149 | 1 | 1 |
| Echinococcus multilocularis | prolyl endopeptidase | 0.0149 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) | 0.0059 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0149 | 1 | 0.5 |
| Echinococcus granulosus | prolyl endopeptidase | 0.0149 | 1 | 0.5 |
| Toxoplasma gondii | prolyl endopeptidase | 0.0149 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable protease II PtrBa [first part] (oligopeptidase B) | 0.0133 | 0.8259 | 1 |
| Mycobacterium ulcerans | protease II (oligopeptidase B), PtrB | 0.0059 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (functional) | > 1 ug ml-1 | Cellular toxicity in KB cells | ChEMBL. | 12852746 |
| CC50 (functional) | > 1 ug ml-1 | Cellular toxicity of the compound against KB cells in HRV-14 strain | ChEMBL. | 12852746 |
| CC50 (functional) | > 1 ug ml-1 | Cellular toxicity in KB cells | ChEMBL. | 12852746 |
| CC50 (functional) | > 1 ug ml-1 | Cellular toxicity of the compound against KB cells in HRV-14 strain | ChEMBL. | 12852746 |
| CC50 (ADMET) | > 10 ug ml-1 | Cytotoxicity against human KB cells by visual assay | ChEMBL. | 19091578 |
| CC50 (ADMET) | > 10 ug ml-1 | Cytotoxicity against human KB cells by neutral red uptake assay | ChEMBL. | 19091578 |
| CC50 (functional) | > 50 ug ml-1 | Cellular toxicity in MRC-5 cells | ChEMBL. | 12852746 |
| CC50 (functional) | = 50 ug ml-1 | Cellular toxicity in KB cells | ChEMBL. | 12852746 |
| CC50 (functional) | > 50 ug ml-1 | Cellular toxicity in MRC-5 cells | ChEMBL. | 12852746 |
| CC50 (functional) | = 50 ug ml-1 | Cellular toxicity in KB cells | ChEMBL. | 12852746 |
| CC50 (binding) | > 10 uM | cytotoxicity against HRV Protease 3CP (serotype 14) | ChEMBL. | 11931615 |
| CC50 (binding) | > 10 uM | cytotoxicity against HRV Protease 3CP (serotype 14) | ChEMBL. | 11931615 |
| CD50 (ADMET) | = 3.1 ug ml-1 | Cytotoxicity against human HeLa cells after 24 to 72 hrs by MTT assay | ChEMBL. | 24973816 |
| EC50 (functional) | = 0.83 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 63 | ChEMBL. | 12852746 |
| EC50 (functional) | = 0.83 ng ml-1 | Effective concentration against HRV serotype 63 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 1.8 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 39 | ChEMBL. | 12852746 |
| EC50 (functional) | = 1.8 ng ml-1 | Effective concentration against HRV serotype 39 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 2.05 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 9 | ChEMBL. | 12852746 |
| EC50 (functional) | = 2.05 ng ml-1 | Effective concentration against HRV serotype 9 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 2.14 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 70 | ChEMBL. | 12852746 |
| EC50 (functional) | = 2.14 ng ml-1 | Effective concentration against HRV serotype 70 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 2.77 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 2 | ChEMBL. | 12852746 |
| EC50 (functional) | = 2.77 ng ml-1 | Effective concentration against HRV serotype 2 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 3.65 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 14 | ChEMBL. | 12852746 |
| EC50 (functional) | = 3.65 ng ml-1 | Effective concentration against HRV serotype 14 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 3.74 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 29 | ChEMBL. | 12852746 |
| EC50 (functional) | = 3.74 ng ml-1 | Effective concentration against HRV serotype 29 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 4.37 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 59 | ChEMBL. | 12852746 |
| EC50 (functional) | = 4.37 ng ml-1 | Effective concentration against HRV serotype 59 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 4.54 ng ml-1 | Median effective concentration against HRV serotypes; Number of serotypes 16 | ChEMBL. | 15808466 |
| EC50 (functional) | = 4.72 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 85 | ChEMBL. | 12852746 |
| EC50 (functional) | = 4.72 ng ml-1 | Effective concentration against HRV serotype 85 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 5.21 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 51 | ChEMBL. | 12852746 |
| EC50 (functional) | = 5.21 ng ml-1 | Effective concentration against HRV serotype 51 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 5.7 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 89 | ChEMBL. | 12852746 |
| EC50 (functional) | = 5.7 ng ml-1 | Effective concentration against HRV serotype 89 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 7.92 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 15 | ChEMBL. | 12852746 |
| EC50 (functional) | = 7.92 ng ml-1 | Effective concentration against HRV serotype 15 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 9.56 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 86 | ChEMBL. | 12852746 |
| EC50 (functional) | = 9.56 ng ml-1 | Effective concentration against HRV serotype 86 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 15.24 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 16 | ChEMBL. | 12852746 |
| EC50 (functional) | = 15.24 ng ml-1 | Effective concentration against HRV serotype 16 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 34.77 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 72 | ChEMBL. | 12852746 |
| EC50 (functional) | = 34.77 ng ml-1 | Effective concentration against HRV serotype 72 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | > 5000 ng ml-1 | Anti-HRV activity of the compound against HRV serotype 45 | ChEMBL. | 12852746 |
| EC50 (functional) | > 5000 ng ml-1 | Effective concentration against HRV serotype 45 (assay was run at least six times) | ChEMBL. | 15808466 |
| EC50 (functional) | = 0.001 ug ml-1 | Anti-HRV activity against HRV-2 strain | ChEMBL. | 12852746 |
| EC50 (functional) | = 0.0016 ug ml-1 | Anti-HRV activity against HRV-14 strain | ChEMBL. | 12852746 |
| EC50 (functional) | < 0.05 ug ml-1 | Anti-HRV activity against HRV-2 strain | ChEMBL. | 12852746 |
| EC50 (functional) | < 0.16 ug ml-1 | Anti-HRV activity against HRV-1A strain | ChEMBL. | 12852746 |
| EC50 (functional) | = 0.02 uM | Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14 (range) | ChEMBL. | 10794684 |
| EC50 (functional) | = 0.02 uM | Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14 (range) | ChEMBL. | 10794684 |
| EC50 (functional) | = 0.031 uM | In vitro antirhinoviral activity against human rhinovirus 25, inactive at 10 microM | ChEMBL. | 14521419 |
| EC50 (binding) | = 0.44 uM | Inhibition of HRV Protease 3CP (serotype 14). | ChEMBL. | 11931615 |
| EC50 (binding) | = 0.44 uM | Inhibition of HRV Protease 3CP (serotype 14). | ChEMBL. | 11931615 |
| Inhibition (functional) | = 80 % | Percent inhibition of 100 HRV strains by the compound at a concentration of 0.064 microg/ml | ChEMBL. | 12852746 |
| Inhibition (functional) | = 80 % | Percent inhibition of HRV strains at a concentration of 0.064 ug/mL; no. of strains=100 | ChEMBL. | 15808466 |
| K obs / 1 (binding) | M-1 s-1 | Inhibitory activity against human rhinovirus-14 3C protease; Not applicable | ChEMBL. | 14521419 |
| K obs / 1 (binding) | NA 0 M-1 s-1 | Inhibitory activity against human rhinovirus-14 3C protease; Not applicable | ChEMBL. | 14521419 |
| MIC (functional) | = 0.03 uM | Antiviral activity measured as minimal inhibitory concentration using H1HeLa cells (ATCC) infected with HRV-14 | ChEMBL. | 10794684 |
| MIC (functional) | = 0.03 uM | Antiviral activity measured as minimal inhibitory concentration using H1HeLa cells (ATCC) infected with HRV-14 | ChEMBL. | 10794684 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 10794684 |
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
- Search by CAS
- ChEMBL: CHEMBL298019
- PubChem: 71345
Bibliographic References
5 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.