Compound Detail
CHEMBL3426704
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
COc1cc(N(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Basic Information
| ChEMBL ID | CHEMBL3426704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJTYLBHZSBMEKJ-BHVANESWSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
719.8
MW (Da)
5.80
ALogP
9
HBA
5
HBD
156.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.0
Ki 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 10.0 | 9.6 | 0.1 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.0 | 8.15 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.1 | nM | 10.0 | Radioligand Binding Assay: Displacement assays for determination of Ki values of... | - |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.631 | nM | 9.2 | Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cell... | 25629394 |
| Beta-2 adrenergic receptor | EC50 | = | 1.0 | nM | 9.0 | cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Fl... | - |
| Beta-2 adrenergic receptor | EC50 | = | 50.12 | nM | 7.3 | Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells as... | 25629394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25629394 | 10.1021/jm501915g | Beta-2 adrenergic receptor | 1 |
| 25629394 | 10.1021/jm501915g | Muscarinic acetylcholine receptor M3 | 1 |
| 25629394 | 10.1021/jm501915g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine