Compound Detail
CHEMBL5523340
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O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(C(=O)N2CCC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5523340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTSQTEZONHOFGG-ZPGRZCPFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
735.9
MW (Da)
3.88
ALogP
9
HBA
5
HBD
164.3
PSA (Ų)
0.10
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.631 | nM | 9.2 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 1.585 | nM | 8.8 | Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... | 38857426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Muscarinic acetylcholine receptor M3 | 2 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Beta-2 adrenergic receptor | 2 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Trachea | 2 |
Data from ChEMBL 36 via Core Engine