Compound Detail
CHEMBL4465556
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)c1ncc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)s1
Basic Information
| ChEMBL ID | CHEMBL4465556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJNJTYDTSPNGRC-SANMLTNESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
669.9
MW (Da)
4.39
ALogP
10
HBA
4
HBD
131.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.6
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.6 | 9.6 | 0.3 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.2512 | nM | 9.6 | Agonist activity at human beta2 adrenoceptor | 30682248 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 1.585 | nM | 8.8 | Antagonist activity at human M3 receptor | 30682248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30682248 | 10.1021/acs.jmedchem.8b01520 | Muscarinic acetylcholine receptor M3 | 1 |
| 30682248 | 10.1021/acs.jmedchem.8b01520 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine