Compound Detail
CHEMBL5558239
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O=C(NCCCOc1cccc([C@](O)(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.O=CO
Basic Information
| ChEMBL ID | CHEMBL5558239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSZQPLHPTMQPFE-RUUKGECQSA-N |
| Parent Compound | CHEMBL6069241 |
| Active Moiety | CHEMBL6069241 |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
811.0
MW (Da)
5.70
ALogP
10
HBA
6
HBD
173.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.5 | 9.5 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 0.08333 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.3162 | nM | 9.5 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38857426 | 10.1021/acs.jmedchem.4c00298 | ADMET | 5 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Muscarinic acetylcholine receptor M3 | 1 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine