Compound Detail
CHEMBL3298691
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NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3298691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVWLZBKDMMRTNF-MHZLTWQESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
3.20
ALogP
8
HBA
6
HBD
141.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.8
Ki 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.8 | 9.5 | 0.2 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.1585 | nM | 9.8 | 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 | = | 6.31 | nM | 8.2 | Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expre... | 24835980 |
| Beta-1 adrenergic receptor | EC50 | = | 7.943 | nM | 8.1 | Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP a... | 24835980 |
| Beta-3 adrenergic receptor | EC50 | = | 39.81 | nM | 7.4 | 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 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine