Compound Detail
CHEMBL229616
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Basic Information
| ChEMBL ID | CHEMBL229616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJBVVZKHZKVCCY-QMTHXVAHSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.30
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.21
Kd 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL3252 | Ki | 4.21 | 4.21 | 61300.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 4.0 | 4.0 | 100000.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | Ki | = | 61300.0 | nM | 4.21 | Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley ... | 17506540 |
| Beta-2 adrenergic receptor | Kd | = | 100000.0 | nM | 4.0 | Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... | - |
| Beta-2 adrenergic receptor | Ki | = | 100000.0 | nM | 4.0 | Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... | 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 |
Data from ChEMBL 36 via Core Engine