Compound Detail
CHEMBL5542670
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CN1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(-c3ccc(CNC(=O)c4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)s3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5542670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNSANJJVAXXKMK-FMZWIXTRSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
787.0
MW (Da)
5.84
ALogP
10
HBA
6
HBD
164.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 1.467 | hr | Rattus norvegicus |
| T1/2 | 0.8 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.3981 | nM | 9.4 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 2.512 | nM | 8.6 | 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 | 2 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Beta-2 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine