Compound Detail
CHEMBL4438531
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CC(C)(CC(c1ccc(F)cc1)c1ccc(F)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Basic Information
| ChEMBL ID | CHEMBL4438531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBWAFYKWWMLLGW-VWLOTQADSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
5.14
ALogP
4
HBA
4
HBD
85.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 10.09 | 10.09 | 0.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.08128 | nM | 10.09 | Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells as... | 30392952 |
| Beta-1 adrenergic receptor | EC50 | = | 6.761 | nM | 8.17 | Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells as... | 30392952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30392952 | 10.1016/j.bmc.2018.10.043 | Beta-1 adrenergic receptor | 1 |
| 30392952 | 10.1016/j.bmc.2018.10.043 | Beta-2 adrenergic receptor | 1 |
| 30392952 | 10.1016/j.bmc.2018.10.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine