Compound Detail
CHEMBL1682220
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O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
Basic Information
| ChEMBL ID | CHEMBL1682220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLSJSGIMTCBNJK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
4.44
ALogP
5
HBA
6
HBD
126.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL3252 | EC50 | 6.53 | 6.53 | 296.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 3.2 | nM | 8.49 | Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as ... | 21277205 |
| Beta-1 adrenergic receptor | EC50 | = | 296.0 | nM | 6.53 | Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction o... | 21277205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21277205 | 10.1016/j.bmcl.2010.12.096 | NON-PROTEIN TARGET | 1 |
| 21277205 | 10.1016/j.bmcl.2010.12.096 | Beta-2 adrenergic receptor | 1 |
| 21277205 | 10.1016/j.bmcl.2010.12.096 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine