Compound Detail
CHEMBL3087946
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O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(Cl)nn1
Basic Information
| ChEMBL ID | CHEMBL3087946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHDJYQAOEYIFHE-GIVRZJQPSA-O |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.0
MW (Da)
4.45
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.7
Kd 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 9.7 | 9.7 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 56.7 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | IC50 | = | 0.1995 | nM | 9.7 | Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 c... | 24144851 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 0.1995 | nM | 9.7 | 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 | Cavia porcellus | 3 |
| 24144851 | 10.1016/j.bmcl.2013.09.092 | ADMET | 2 |
| 24144851 | 10.1016/j.bmcl.2013.09.092 | Muscarinic acetylcholine receptor M3 | 2 |
| 24144851 | 10.1016/j.bmcl.2013.09.092 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine