Detailed information for compound 942211
Basic information
Technical information
- Name: Unnamed compound
- MW: 306.83 | Formula: C17H23ClN2O
-
H donors: 2
H acceptors: 1
LogP: 4.91
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1cccc(c1)Cl)NC/C=C(\CCC=C(C)C)/C
- InChi: 1S/C17H23ClN2O/c1-13(2)6-4-7-14(3)10-11-19-17(21)20-16-9-5-8-15(18)12-16/h5-6,8-10,12H,4,7,11H2,1-3H3,(H2,19,20,21)/b14-10-
- InChiKey: LNQRODZZUIGSIQ-UVTDQMKNSA-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 |
|---|---|---|---|
| Rattus norvegicus | Transient receptor potential cation channel subfamily M member 8 | Starlite/ChEMBL | References |
| Homo sapiens | transient receptor potential cation channel, subfamily V, member 1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Transient receptor potential cation channel subfamily A member 1 | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | transient receptor potential cation channel subfamily m member | Transient receptor potential cation channel subfamily M member 8 | 1104 aa | 1070 aa | 24.6 % |
| Echinococcus granulosus | transient receptor potential cation channel | Transient receptor potential cation channel subfamily M member 8 | 1104 aa | 1098 aa | 25.1 % |
| Echinococcus multilocularis | transient receptor potential cation channel | Transient receptor potential cation channel subfamily M member 8 | 1104 aa | 1095 aa | 25.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Eukaryotic aspartyl protease family protein | 0.0049 | 0.0646 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0205 | 0.328 | 1 |
| Plasmodium falciparum | plasmepsin I | 0.0205 | 0.328 | 1 |
| Echinococcus multilocularis | ankyrin repeat protein | 0.0192 | 0.3057 | 0.9319 |
| Brugia malayi | Pepsin A precursor | 0.0049 | 0.0646 | 1 |
| Brugia malayi | aspartic protease BmAsp-2, identical | 0.0049 | 0.0646 | 1 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0605 | 1 | 1 |
| Toxoplasma gondii | aspartyl protease ASP1 | 0.0205 | 0.328 | 1 |
| Toxoplasma gondii | aspartyl proteinase (eimepsin), putative | 0.0205 | 0.328 | 1 |
| Loa Loa (eye worm) | aspartyl protease 6 | 0.0049 | 0.0646 | 0.197 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.0646 | 0.197 |
| Plasmodium falciparum | plasmepsin II | 0.0205 | 0.328 | 1 |
| Echinococcus multilocularis | transient receptor potential cation channel | 0.0202 | 0.3226 | 0.9835 |
| Loa Loa (eye worm) | aspartic protease BmAsp-2 | 0.0205 | 0.328 | 1 |
| Plasmodium vivax | aspartyl proteinase, putative | 0.0205 | 0.328 | 1 |
| Onchocerca volvulus | 0.0049 | 0.0646 | 0.5 | |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0205 | 0.328 | 0.2816 |
| Brugia malayi | aspartic protease BmAsp-1, identical | 0.0049 | 0.0646 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.0646 | 0.197 |
| Loa Loa (eye worm) | aspartic protease BmAsp-1 | 0.0049 | 0.0646 | 0.197 |
| Echinococcus granulosus | ankyrin repeat protein | 0.0192 | 0.3057 | 0.9319 |
| Echinococcus multilocularis | cathepsin d (lysosomal aspartyl protease) | 0.0205 | 0.328 | 1 |
| Plasmodium falciparum | plasmepsin VI | 0.0205 | 0.328 | 1 |
| Plasmodium falciparum | plasmepsin IV | 0.0205 | 0.328 | 1 |
| Plasmodium vivax | plasmepsin IV, putative | 0.0205 | 0.328 | 1 |
| Echinococcus granulosus | cathepsin d lysosomal aspartyl protease | 0.0205 | 0.328 | 1 |
| Trichomonas vaginalis | Clan AA, family A1, cathepsin D-like aspartic peptidase | 0.0205 | 0.328 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0049 | 0.0646 | 1 |
| Onchocerca volvulus | 0.0049 | 0.0646 | 0.5 | |
| Echinococcus granulosus | transient receptor potential cation channel | 0.0202 | 0.3221 | 0.982 |
| Brugia malayi | hypothetical protein | 0.0049 | 0.0646 | 1 |
| Schistosoma mansoni | transient receptor potential cation channel subfamily A member | 0.0192 | 0.3057 | 0.2577 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 0.43 uM | Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry | ChEMBL. | 25455494 |
| EC50 (binding) | = 1.7 uM | Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry | ChEMBL. | 25455494 |
| Efficacy (binding) | < 10 % | Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry relative to ionomycin | ChEMBL. | 25455494 |
| Efficacy (binding) | = 20.1 % | Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry relative to ionomycin | ChEMBL. | 25455494 |
| Efficacy (binding) | = 104.3 % | Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry relative to AITC | ChEMBL. | 25455494 |
| IC50 (binding) | = 0.38 uM | Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry | ChEMBL. | 25455494 |
| IC50 (binding) | = 0.41 uM | Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry | ChEMBL. | 25455494 |
| IC50 (binding) | = 0.71 uM | Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry | ChEMBL. | 25455494 |
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: CHEMBL3355300
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.