Compound Detail
CHEMBL5532029
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
CN1CCC[C@@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)C1
Basic Information
| ChEMBL ID | CHEMBL5532029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPWHCUCZMYCWNB-WFRZLGIJSA-N |
5
Targets
8
Activities
2
Assay Types
8
PK Parameters
13
Publications
0
Known Names
Molecular Properties
734.9
MW (Da)
4.13
ALogP
10
HBA
6
HBD
173.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.0
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 |
| Beta-2 adrenergic receptor CHEMBL5414 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Trachea CHEMBL4296541 | IC50 | 9.9 | 9.9 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 78.0 | hr.ng/g | Rattus norvegicus |
| AUC | 7.98 | hr.ng/g | Rattus norvegicus |
| CL | 75.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 52.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 0.15 | hr | Rattus norvegicus |
| T1/2 | 1.3 | hr | Cavia porcellus |
| T1/2 | 25.0 | 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 |
| Beta-2 adrenergic receptor | IC50 | = | 0.1 | nM | 10.0 | Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig ... | 38857426 |
| Trachea | IC50 | = | 0.1259 | nM | 9.9 | Inhibition of carbachol-induced smooth muscle contraction in male albino Dunkin-... | 38857426 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.5012 | nM | 9.3 | Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... | 38857426 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 0.631 | nM | 9.2 | Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trac... | 38857426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Cavia porcellus | 24 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | ADMET | 21 |
| 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 | Voltage-gated L-type calcium channel | 2 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Trachea | 1 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | 5-hydroxytryptamine receptor 2A | 1 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | 5-hydroxytryptamine receptor 2B | 1 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | 5-hydroxytryptamine receptor 2C | 1 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Unchecked | 1 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Sodium channel protein type 5 subunit alpha | 1 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
Data from ChEMBL 36 via Core Engine