Compound Detail
CHEMBL5556153
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=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cccc(C(=O)NC2(C(=O)O[C@H]3CN4CCC3CC4)CCc3ccccc32)c1
Basic Information
| ChEMBL ID | CHEMBL5556153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXNDFLPDFHPTEY-ZKHKIMDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
707.8
MW (Da)
3.28
ALogP
9
HBA
6
HBD
173.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 1.585 | nM | 8.8 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 12.59 | nM | 7.9 | Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... | 38857426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Trachea | 2 |
Data from ChEMBL 36 via Core Engine