Detailed information for compound 1013412
Basic information
Technical information
- Name: Unnamed compound
- MW: 411.948 | Formula: C22H22ClN3OS
-
H donors: 1
H acceptors: 1
LogP: 5.2
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)C(=O)c1c(csc1N)CN1CCN(CC1)c1ccccc1
- InChi: 1S/C22H22ClN3OS/c23-18-8-6-16(7-9-18)21(27)20-17(15-28-22(20)24)14-25-10-12-26(13-11-25)19-4-2-1-3-5-19/h1-9,15H,10-14,24H2
- InChiKey: WBVSHKCZLDSJBP-UHFFFAOYSA-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 | adenosine A1 receptor | 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | hypothetical protein | adenosine A1 receptor | 326 aa | 305 aa | 21.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | sodium bile acid cotransporter | 0.0244 | 1 | 0.5 |
| Echinococcus multilocularis | sodium bile acid cotransporter | 0.0244 | 1 | 0.5 |
| Schistosoma mansoni | sodium-bile acid cotransporter related | 0.0244 | 1 | 1 |
| Onchocerca volvulus | 0.0244 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0244 | 1 | 0.5 |
| Echinococcus multilocularis | sodium bile acid cotransporter | 0.0244 | 1 | 0.5 |
| Echinococcus multilocularis | sodium bile acid cotransporter | 0.0244 | 1 | 0.5 |
| Echinococcus granulosus | sodium bile acid cotransporter | 0.0244 | 1 | 0.5 |
| Echinococcus granulosus | sodium bile acid cotransporter | 0.0244 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 0 % | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM | ChEMBL. | 18729349 |
| Activity (binding) | = 0 % | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells at 10 uM | ChEMBL. | 18729349 |
| Activity (binding) | = 0 % | Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells at 10 uM | ChEMBL. | 18729349 |
| Activity (binding) | = 4 % | Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as cAMP level at 0.01 uM | ChEMBL. | 18729349 |
| Activity (binding) | = 26 % | Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as of cAMP level at 0.1 uM | ChEMBL. | 18729349 |
| Activity (binding) | = 62 % | Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as cAMP level at 1 uM | ChEMBL. | 18729349 |
| Activity (binding) | = 78 % | Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as cAMP level at 10 uM | ChEMBL. | 18729349 |
| Bmax (binding) | = 3367 fmol | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells assessed for per milligram of protein | ChEMBL. | 18729349 |
| Bmax (binding) | = 3521 fmol | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells assessed for per milligram of protein | ChEMBL. | 18729349 |
| Kd (binding) | = 1 nM | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | ChEMBL. | 18729349 |
| Kd (binding) | = 1.9 nM | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells | ChEMBL. | 18729349 |
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: CHEMBL516806
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.