Compound Detail
CHEMBL411954
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Basic Information
| ChEMBL ID | CHEMBL411954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEHJXQPQNFMIKM-HOJAQTOUSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
3.20
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.9
Kd 1 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Cavia porcellus CHEMBL369 | Kd | 8.9 | 8.9 | 1.3 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.64 | 5.64 | 2290.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | Kd | = | 1.259 | nM | 8.9 | In vitro reversal of inhibitory effect of UK - 14304 on the contractile response... | 1671705 |
| Adrenergic receptor alpha-2 | Ki | = | 1.259 | nM | 8.9 | Binding affinity to alpha-2 adrenergic receptor determined by measurement of [3H... | 1671705 |
| Adrenergic receptor alpha-1 | Ki | = | 2290.87 | nM | 5.64 | Binding affinity to alpha-1 adrenergic receptor determined by measurement of [3H... | 1671705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1671705 | 10.1021/jm00106a036 | Adrenergic receptor alpha-2 | 3 |
| 1671705 | 10.1021/jm00106a036 | Adrenergic receptor alpha-1 | 1 |
| 1671705 | 10.1021/jm00106a036 | Cavia porcellus | 1 |
| 1671705 | 10.1021/jm00106a036 | Adrenergic receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine