Detailed information for compound 110277
Basic information
Technical information
- Name: Unnamed compound
- MW: 438.371 | Formula: C20H21Cl2N3O2S
-
H donors: 1
H acceptors: 3
LogP: 4.67
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)Cl)CCCCc1c[nH]cn1
- InChi: 1S/C20H21Cl2N3O2S/c21-17-6-4-16(5-7-17)14-25(12-2-1-3-19-13-23-15-24-19)28(26,27)20-10-8-18(22)9-11-20/h4-11,13,15H,1-3,12,14H2,(H,23,24)
- InChiKey: YNBSXRAVXYYBDN-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 |
|---|---|---|---|
| Cavia porcellus | Histamine H3 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | Histamine H3 receptor | 445 aa | 386 aa | 23.1 % |
| Echinococcus granulosus | biogenic amine 5HT receptor | Histamine H3 receptor | 445 aa | 412 aa | 23.8 % |
| Echinococcus multilocularis | neuropeptides capa receptor | Histamine H3 receptor | 445 aa | 441 aa | 20.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | carboxylesterase 5A | 0.0379 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0379 | 0.5 | 0.5 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0379 | 0.5 | 0.5 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0379 | 0.5 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0379 | 0.5 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.0379 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0379 | 0.5 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0379 | 0.5 | 0.5 |
| Brugia malayi | Carboxylesterase family protein | 0.0379 | 0.5 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0379 | 0.5 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0379 | 0.5 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0379 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | = 3 mg kg-1 | Evaluated in vivo for its H3 receptor antagonist activity in the CNS hypertension model | ChEMBL. | 9873505 |
| ED50 (functional) | = 3 mg kg-1 | Evaluated in vivo for its H3 receptor antagonist activity in the CNS hypertension model | ChEMBL. | 9873505 |
| Kd (functional) | = 7.8 | H3 -antagonist potency determined in electrically stimulated guinea-pig ileum | ChEMBL. | 9873505 |
| Ki (binding) | = 45 % | Evaluated for the percent binding affinity against H1 receptor by an H1 histamine-mediated bronchospasm | ChEMBL. | 9873505 |
| Ki (binding) | = 45 % | Evaluated for the percent binding affinity against H1 receptor by an H1 histamine-mediated bronchospasm | ChEMBL. | 9873505 |
| Ki (binding) | = 24 nM | Inhibition of [3H]-Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes | ChEMBL. | 9873505 |
| Ki (binding) | = 24 nM | Inhibition of [3H]-Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes | ChEMBL. | 9873505 |
| pA2 (functional) | = 7.8 | H3 -antagonist potency determined in electrically stimulated guinea-pig ileum | ChEMBL. | 9873505 |
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: CHEMBL66994
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.