Compound Detail
CHEMBL293695
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COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL293695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQQGSWIVATVKRC-HNAYVOBHSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.38
ALogP
7
HBA
1
HBD
85.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.45
Ki 3 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Kd | 9.45 | 9.45 | 0.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 8.9 | 8.9 | 1.3 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Kd | 8.15 | 8.15 | 7.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.04 | nM | 10.4 | Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland | 11384242 |
| Alpha-1A adrenergic receptor | Kd | = | 0.3548 | nM | 9.45 | In vitro antagonistic activity against alpha-1A receptor in dog prostate. | 11384242 |
| Alpha-1B adrenergic receptor | Ki | = | 0.66 | nM | 9.18 | Binding affinity to hamster alpha-1B adrenergic receptor | 11384242 |
| Alpha-1D adrenergic receptor | Ki | = | 0.68 | nM | 9.17 | Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells | 11384242 |
| Alpha-1A adrenergic receptor | Kd | = | 1.259 | nM | 8.9 | In vitro antagonistic activity towards alpha-1A adrenergic receptor in rat vas d... | 11384242 |
| Alpha-1B adrenergic receptor | Kd | = | 7.079 | nM | 8.15 | In vitro antagonistic activity against alpha-1B receptor in rat spleen. | 11384242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11384242 | 10.1021/jm000541z | Alpha-1A adrenergic receptor | 3 |
| 11384242 | 10.1021/jm000541z | Alpha-1B adrenergic receptor | 2 |
| 11384242 | 10.1021/jm000541z | Unchecked | 2 |
| 11384242 | 10.1021/jm000541z | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine