Compound Detail
CHEMBL5555669
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
O=C(NCCCOc1cccc([C@](O)(C(=O)OCC2CCN(C3CCC3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL5555669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUDVPJKSUCDACK-UYKAELIGSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
788.9
MW (Da)
5.30
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 2 meas. best 10.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 10.6 | 10.6 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 0.3167 | hr | Rattus norvegicus |
| T1/2 | 1.983 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.02512 | nM | 10.6 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 1.0 | nM | 9.0 | 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