Compound Detail
CHEMBL4450085
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COc1cc(CCNC[C@H](O)COc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)ccc1OCCSSCCN
Basic Information
| ChEMBL ID | CHEMBL4450085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGBTUHCDUMYYPF-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
4.41
ALogP
10
HBA
3
HBD
103.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL3440 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor expressed in HEK293T ... | 31151791 |
| Beta-2 adrenergic receptor | Ki | = | 2200.0 | nM | 5.66 | 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 | 8 |
| 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