Compound Detail
CHEMBL236514
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Basic Information
| ChEMBL ID | CHEMBL236514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NILCXRPLMSLFEG-HQHQJUQOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
340.5
MW (Da)
3.47
ALogP
3
HBA
3
HBD
57.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.41 | 8.37 | 3.9 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.89 | nM | 8.41 | Displacement of [3H]DPAT from human 5HT1A receptor | 17804228 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 4.65 | nM | 8.33 | Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as ... | 17804228 |
| Beta-2 adrenergic receptor | Ki | = | 6.63 | nM | 8.18 | Binding affinity at human adrenergic beta2 receptor | 17804228 |
| Beta-1 adrenergic receptor | Ki | = | 7.92 | nM | 8.1 | Binding affinity at human adrenergic beta-1 receptor | 17804228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17804228 | 10.1016/j.bmcl.2007.07.086 | 5-hydroxytryptamine receptor 1A | 3 |
| 17804228 | 10.1016/j.bmcl.2007.07.086 | Beta-1 adrenergic receptor | 1 |
| 17804228 | 10.1016/j.bmcl.2007.07.086 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine