Compound Detail
CHEMBL229442
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Basic Information
| ChEMBL ID | CHEMBL229442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQBZJEHRQMHGPO-GTNSWQLSSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
1.93
ALogP
5
HBA
5
HBD
98.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.22
Kd 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 5.22 | 5.22 | 6026.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.22 | 5.22 | 6025.6 | 2 |
| Beta-1 adrenergic receptor CHEMBL3252 | Ki | 4.48 | 4.48 | 33100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Kd | = | 6026.0 | nM | 5.22 | Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... | - |
| Beta-2 adrenergic receptor | Ki | = | 6040.0 | nM | 5.22 | Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... | 17506540 |
| Beta-2 adrenergic receptor | Ki | = | 6025.6 | nM | 5.22 | Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... | 17506540 |
| Beta-1 adrenergic receptor | Ki | = | 33100.0 | nM | 4.48 | Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley ... | 17506540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17506540 | 10.1021/jm070030d | Beta-2 adrenergic receptor | 2 |
| 17506540 | 10.1021/jm070030d | Beta-1 adrenergic receptor | 1 |
| 17506540 | 10.1021/jm070030d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine