Compound Detail
CHEMBL12529
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Basic Information
| ChEMBL ID | CHEMBL12529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRPBNMBLMZTHCA-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
1.27
ALogP
7
HBA
1
HBD
91.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
Kd 1 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Kd | 7.79 | 7.79 | 16.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 4.58 | 4.58 | 26310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Kd | = | 16.22 | nM | 7.79 | pA2 data of Compound was evaluated for tissue contractions in isolated rat prost... | 10843225 |
| Alpha-1A adrenergic receptor | Ki | = | 20.0 | nM | 7.7 | Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell me... | 10843225 |
| Alpha-1D adrenergic receptor | Ki | = | 260.0 | nM | 6.58 | Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell me... | 10843225 |
| Alpha-1B adrenergic receptor | Ki | = | 26310.0 | nM | 4.58 | Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell me... | 10843225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Alpha-1A adrenergic receptor | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Alpha-1B adrenergic receptor | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Alpha-1D adrenergic receptor | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Adrenergic receptors; alpha-1 A & B | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Alpha adrenergic receptor (1a and 1d) | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine