Compound Detail
CHEMBL1945044
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Basic Information
| ChEMBL ID | CHEMBL1945044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLKYHUCBRLEYME-QHCPKHFHSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.46
ALogP
7
HBA
5
HBD
106.6
PSA (Ų)
0.21
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.2
EC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as... | 22079756 |
| Beta-2 adrenergic receptor | IC50 | = | 6.31 | nM | 8.2 | Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenocept... | 22079756 |
| Beta-1 adrenergic receptor | IC50 | = | 63.1 | nM | 7.2 | Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor | 22079756 |
| Alpha-1D adrenergic receptor | IC50 | = | 100.0 | nM | 7.0 | Displacement of radiolabeled Prazosin from alpha1D adrenoceptor | 22079756 |
| D(2) dopamine receptor | IC50 | = | 794.33 | nM | 6.1 | Displacement of radiolabeled spiperone from dopamine D2 receptor | 22079756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Beta-2 adrenergic receptor | 3 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Beta-1 adrenergic receptor | 1 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | Alpha-1D adrenergic receptor | 1 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | D(2) dopamine receptor | 1 |
| 22079756 | 10.1016/j.bmcl.2011.10.049 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine