Compound Detail
CHEMBL1830620
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O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2[nH]ccc12
Basic Information
| ChEMBL ID | CHEMBL1830620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSDXBRNBCVMTEE-JLHYYAGUSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
794.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 7.52 | 7.425 | 30.2 | 2 |
| Beta-3 adrenergic receptor CHEMBL246 | Kd | 6.75 | 6.615 | 177.8 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | Kd | 6.52 | 6.29 | 302.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Kd | = | 30.2 | nM | 7.52 | Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-... | 21870877 |
| Beta-2 adrenergic receptor | Kd | = | 46.77 | nM | 7.33 | Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed i... | 21870877 |
| Beta-3 adrenergic receptor | Kd | = | 177.83 | nM | 6.75 | Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-s... | 21870877 |
| Beta-1 adrenergic receptor | Kd | = | 302.0 | nM | 6.52 | Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in cime... | 21870877 |
| Beta-3 adrenergic receptor | Kd | = | 331.13 | nM | 6.48 | Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed i... | 21870877 |
| Beta-1 adrenergic receptor | Kd | = | 870.96 | nM | 6.06 | Displacement of [3H]-CGP 12177 from human beta-1 adrenergic receptor expressed i... | 21870877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21870877 | 10.1021/jm2008562 | Beta-1 adrenergic receptor | 4 |
| 21870877 | 10.1021/jm2008562 | Beta-3 adrenergic receptor | 3 |
| 21870877 | 10.1021/jm2008562 | Beta-2 adrenergic receptor | 3 |
Data from ChEMBL 36 via Core Engine