Compound Detail
CHEMBL3087957
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O=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
Basic Information
| ChEMBL ID | CHEMBL3087957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVVYJGOLLPPZJT-JUEZVXFGSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
6.22
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.1
Kd 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 8.5 | 8.5 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 79.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 12.1 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | IC50 | = | 0.07943 | nM | 10.1 | Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 c... | 24144851 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 3.162 | nM | 8.5 | Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed... | 24144851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24144851 | 10.1016/j.bmcl.2013.09.092 | Muscarinic acetylcholine receptor M3 | 2 |
| 24144851 | 10.1016/j.bmcl.2013.09.092 | ADMET | 1 |
| 24144851 | 10.1016/j.bmcl.2013.09.092 | Molecular identity unknown | 1 |
| 24144851 | 10.1016/j.bmcl.2013.09.092 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine