Compound Detail
CHEMBL1921943
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C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL1921943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAEJXCRKXKTGOE-JREOFSSMSA-O |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
4.24
ALogP
5
HBA
1
HBD
58.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.7
Kd 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 10.4 | 10.4 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 79.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 0.03981 | nM | 10.4 | Antagonist potency at M3 receptor in Dunkin Hartley guinea pig trachea assessed ... | 22047691 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 0.1995 | nM | 9.7 | Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 c... | 22047691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22047691 | 10.1016/j.bmcl.2011.10.002 | Unchecked | 1 |
| 22047691 | 10.1016/j.bmcl.2011.10.002 | Plasma | 1 |
| 22047691 | 10.1016/j.bmcl.2011.10.002 | Liver microsomes | 1 |
| 22047691 | 10.1016/j.bmcl.2011.10.002 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine