Compound Detail
CHEMBL4443911
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Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(OCCSSCCN)c(C(N)=O)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4443911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFIGQPOLOHYAJG-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
629.7
MW (Da)
3.33
ALogP
11
HBA
4
HBD
146.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL3440 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | Ki | = | 49.0 | nM | 7.31 | Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor expressed in HEK293T ... | 31151791 |
| Beta-2 adrenergic receptor | Ki | = | 2000.0 | nM | 5.7 | Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell... | 31151791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31151791 | 10.1016/j.bmc.2019.05.034 | Unchecked | 7 |
| 31151791 | 10.1016/j.bmc.2019.05.034 | Beta-2 adrenergic receptor | 1 |
| 31151791 | 10.1016/j.bmc.2019.05.034 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine