Compound Detail
CHEMBL236042
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COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL236042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDAKLYKEIOPOKK-XBBWARJSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
3.60
ALogP
6
HBA
6
HBD
126.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.6
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 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.254 | nM | 9.6 | Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CH... | 17897826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17897826 | 10.1016/j.bmcl.2007.09.031 | Beta-2 adrenergic receptor | 1 |
| 17897826 | 10.1016/j.bmcl.2007.09.031 | Unchecked | 1 |
| 17897826 | 10.1016/j.bmcl.2007.09.031 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine