Compound Detail
CHEMBL104804
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Basic Information
| ChEMBL ID | CHEMBL104804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNDQFSMTECRSAH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
5.53
ALogP
3
HBA
1
HBD
37.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.95 | 5.95 | 1122.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.87 | 5.87 | 1349.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.69 | 5.69 | 2041.7 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.27 | 5.27 | 5370.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 282.33 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 61.37 | 0-tldc | Rattus norvegicus |
| CL | 59.78 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M5 | Ki | = | 1122.02 | nM | 5.95 | Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in t... | 12086495 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 1348.96 | nM | 5.87 | Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in t... | 12086495 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 2041.74 | nM | 5.69 | Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in t... | 12086495 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 2511.89 | nM | 5.6 | Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in t... | 12086495 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 5370.32 | nM | 5.27 | Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in ... | 12086495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12086495 | 10.1021/jm011116o | Rattus norvegicus | 7 |
| 12086495 | 10.1021/jm011116o | Muscarinic acetylcholine receptor M1 | 1 |
| 12086495 | 10.1021/jm011116o | Muscarinic acetylcholine receptor M2 | 1 |
| 12086495 | 10.1021/jm011116o | Muscarinic acetylcholine receptor M3 | 1 |
| 12086495 | 10.1021/jm011116o | Muscarinic acetylcholine receptor M4 | 1 |
| 12086495 | 10.1021/jm011116o | Muscarinic acetylcholine receptor M5 | 1 |
Data from ChEMBL 36 via Core Engine