Compound Detail
CHEMBL4466532
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Basic Information
| ChEMBL ID | CHEMBL4466532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKFYNQUUAZGHNL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
2.34
ALogP
9
HBA
3
HBD
116.7
PSA (Ų)
0.15
QED
1
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.43
IC50 1 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.62 | 7.62 | 24.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 3.7 | nM | 8.43 | Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after... | 31303996 |
| Beta-2 adrenergic receptor | IC50 | = | 6.9 | nM | 8.16 | Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1... | 31303996 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 24.1 | nM | 7.62 | Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured aft... | 31303996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31303996 | 10.1039/C8MD00412A | Beta-2 adrenergic receptor | 4 |
| 31303996 | 10.1039/C8MD00412A | 5-hydroxytryptamine receptor 1A | 3 |
Data from ChEMBL 36 via Core Engine