Compound Detail
CHEMBL1773197
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
CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1773197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNVDKAWXAWHRBJ-HIJQYJRJSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
787.1
MW (Da)
7.05
ALogP
8
HBA
6
HBD
151.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.89
Ki 1 meas. best 9.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.56 | 9.56 | 0.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | EC50 | 8.28 | 8.28 | 5.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.09 | 8.09 | 8.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 109.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.276 | nM | 9.56 | Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expre... | 21075627 |
| NON-PROTEIN TARGET | EC50 | = | 1.3 | nM | 8.89 | Bronchodilatory activity against electrically-stimulated contraction in guinea p... | 21075627 |
| Beta-2 adrenergic receptor | EC50 | = | 2.1 | nM | 8.68 | Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as ... | 21075627 |
| Muscarinic acetylcholine receptor M3 | EC50 | = | 5.3 | nM | 8.28 | Agonist activity at muscarinic M3 receptor in guinea pig trachea assessed as bro... | 21075627 |
| Beta-2 adrenergic receptor | EC50 | = | 8.1 | nM | 8.09 | Agonist activity at human beta2 adrenergic receptor expressed in CHO cells asses... | 21075627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21075627 | 10.1016/j.bmcl.2010.10.132 | Muscarinic acetylcholine receptor M3 | 4 |
| 21075627 | 10.1016/j.bmcl.2010.10.132 | Beta-2 adrenergic receptor | 3 |
| 21075627 | 10.1016/j.bmcl.2010.10.132 | NON-PROTEIN TARGET | 2 |
| 21075627 | 10.1016/j.bmcl.2010.10.132 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine