Detailed information for compound 508628
Basic information
Technical information
- Name: Unnamed compound
- MW: 900.752 | Formula: C44H58I2N2O2
-
H donors: 2
H acceptors: 2
LogP: 9.63
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: OC(c1ccccc1)(c1ccccc1)CCC[N+]1(C)CCC(CC1)C1CC[N+](CC1)(C)CCCC(c1ccccc1)(c1ccccc1)O.[I-].[I-]
- InChi: 1S/C44H58N2O2.2HI/c1-45(31-15-29-43(47,39-17-7-3-8-18-39)40-19-9-4-10-20-40)33-25-37(26-34-45)38-27-35-46(2,36-28-38)32-16-30-44(48,41-21-11-5-12-22-41)42-23-13-6-14-24-42;;/h3-14,17-24,37-38,47-48H,15-16,25-36H2,1-2H3;2*1H/q+2;;/p-2
- InChiKey: DYKWWNCEKVABFK-UHFFFAOYSA-L
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 | cholinergic receptor, muscarinic 5 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 4 | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.073 | 1 | 0.5 |
| Mycobacterium ulcerans | protease II (oligopeptidase B), PtrB | 0.029 | 0 | 0.5 |
| Trypanosoma brucei | prolyl endopeptidase | 0.073 | 1 | 1 |
| Onchocerca volvulus | Prolyl endopeptidase homolog | 0.073 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) | 0.029 | 0 | 0.5 |
| Leishmania major | prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative | 0.073 | 1 | 1 |
| Mycobacterium tuberculosis | Probable protease II PtrBa [first part] (oligopeptidase B) | 0.0653 | 0.8259 | 1 |
| Trypanosoma cruzi | prolyl endopeptidase | 0.073 | 1 | 1 |
| Schistosoma mansoni | prolyl oligopeptidase (S09 family) | 0.073 | 1 | 0.5 |
| Echinococcus multilocularis | prolyl endopeptidase | 0.073 | 1 | 0.5 |
| Echinococcus granulosus | prolyl endopeptidase | 0.073 | 1 | 0.5 |
| Toxoplasma gondii | prolyl endopeptidase | 0.073 | 1 | 0.5 |
| Schistosoma mansoni | prolyl oligopeptidase (S09 family) | 0.073 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 | |
| Activity (binding) | Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 | |
| Activity (binding) | Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 | |
| Activity (binding) | Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 | |
| Activity (binding) | Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 | |
| Activity (binding) | 0 | Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 |
| Activity (binding) | 0 | Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 |
| Activity (binding) | 0 | Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 |
| Activity (binding) | 0 | Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 |
| Activity (binding) | 0 | Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of basal Eu-GTP binding | ChEMBL. | 18395442 |
| EC50 (functional) | = 67 nM | Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as blockade of carbachol-induced inhibition of forskolin-stimulated cAMP accumulation | ChEMBL. | 18395442 |
| EC50 (functional) | = 67 nM | Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as blockade of carbachol-induced inhibition of forskolin-stimulated cAMP accumulation | ChEMBL. | 18395442 |
| IC50 (functional) | > 1 uM | Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as blockade of carbachol-induced inhibition of forskolin-stimulated cAMP accumulation | ChEMBL. | 18395442 |
| IC50 (functional) | > 1 uM | Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as blockade of carbachol-induced inhibition of forskolin-stimulated cAMP accumulation | ChEMBL. | 18395442 |
| Ki (binding) | = -7.9 | Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| Ki (binding) | = -6.23 | Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| Ki (binding) | = 6.22 | Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| Ki (binding) | = 6.43 | Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| Ki (binding) | = 6.44 | Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| Log Ki (binding) | = 6.22 | Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| Log Ki (binding) | = 6.23 | Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| Log Ki (binding) | = 6.43 | Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| Log Ki (binding) | = 6.44 | Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| Log Ki (binding) | = 7.9 | Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells | ChEMBL. | 18395442 |
| pKb (binding) | = 6.02 | Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
| pKb (binding) | = 6.04 | Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
| pKb (binding) | = 6.1 | Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
| pKb (binding) | = 6.25 | Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
| pKb (binding) | = 7.83 | Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
| pKb (binding) | = 6.02 | Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
| pKb (binding) | = 6.04 | Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
| pKb (binding) | = 6.1 | Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
| pKb (binding) | = 6.25 | Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
| pKb (binding) | = 7.83 | Antagonist activity at human muscarinic M4 receptor expressed in CHO cells assessed as inhibition of carbachol-induced Eu-GTP binding | ChEMBL. | 18395442 |
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: CHEMBL402207
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.