Compound Detail
CHEMBL544701
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Basic Information
| ChEMBL ID | CHEMBL544701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTOOHGYEVYARGM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193318 |
| Active Moiety | CHEMBL1193318 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
198.3
MW (Da)
2.02
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.19
Ki 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Kd | 7.19 | 7.19 | 64.6 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.12 | 7.12 | 76.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Kd | = | 64.57 | nM | 7.19 | In vitro antagonistic activity against alpha-2 adrenergic receptor in isolated e... | 3039138 |
| Adrenergic receptor alpha-2 | Ki | = | 76.0 | nM | 7.12 | Ability to displace [3H]clonidine from alpha-2 adrenergic receptor in rat brain ... | 3039138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3039138 | 10.1021/jm00391a034 | Adrenergic receptor alpha-2 | 2 |
Data from ChEMBL 36 via Core Engine