Compound Detail
CHEMBL5505762
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)c2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Basic Information
| ChEMBL ID | CHEMBL5505762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWSNUZDBAKBJJH-LLNIBVGPSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
782.9
MW (Da)
4.28
ALogP
11
HBA
6
HBD
182.7
PSA (Ų)
0.06
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 10.8 | 10.8 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.8 | 9.8 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 1.45 | 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 | = | 0.01585 | nM | 10.8 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.1585 | nM | 9.8 | 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 | 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