Compound Detail
CHEMBL3298987
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CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3298987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJLOLWXGFOKVSM-HKBQPEDESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
5.63
ALogP
7
HBA
6
HBD
132.6
PSA (Ų)
0.11
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.2
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 10.2 | 9.7 | 0.1 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.0631 | nM | 10.2 | Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP a... | 24835980 |
| Beta-2 adrenergic receptor | EC50 | = | 0.631 | nM | 9.2 | Agonist activity at human beta2 adrenergic receptor in human BEAS-2B cells by cA... | 24835980 |
| Beta-2 adrenergic receptor | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expre... | 24835980 |
| Beta-1 adrenergic receptor | EC50 | = | 1.585 | nM | 8.8 | Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP a... | 24835980 |
| Beta-3 adrenergic receptor | EC50 | = | 7.943 | nM | 8.1 | Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP a... | 24835980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Beta-2 adrenergic receptor | 4 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Unchecked | 1 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Beta-1 adrenergic receptor | 1 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine