Compound Detail
CHEMBL1836647
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=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Oc4nn(-c5c(O)cccc5F)c5c4CCCC5)CC3)ccc(O)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL1836647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWNIKTJZFRMVQT-UMSFTDKQSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
675.9
MW (Da)
6.04
ALogP
9
HBA
5
HBD
135.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.85
Ki 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]N-methylscopolamine from human M3 receptor | 21863888 |
| Beta-2 adrenergic receptor | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells asse... | 21863888 |
| NON-PROTEIN TARGET | EC50 | = | 27.0 | nM | 7.57 | Bronchodilatory action in guinea pig trachea assessed as inhibition of electrica... | 21863888 |
| Cavia porcellus | EC50 | = | 28.0 | nM | 7.55 | Bronchodilatory action in guinea pig trachea assessed as inhibition of electrica... | 21863888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21863888 | 10.1021/jm2007535 | NON-PROTEIN TARGET | 3 |
| 21863888 | 10.1021/jm2007535 | Muscarinic acetylcholine receptor M3 | 2 |
| 21863888 | 10.1021/jm2007535 | Beta-2 adrenergic receptor | 2 |
| 21863888 | 10.1021/jm2007535 | No relevant target | 1 |
| 21863888 | 10.1021/jm2007535 | Liver microsomes | 1 |
| 21863888 | 10.1021/jm2007535 | Beta-1 adrenergic receptor | 1 |
| 21863888 | 10.1021/jm2007535 | Cavia porcellus | 1 |
| 21863888 | 10.1021/jm2007535 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine