Compound Detail
CHEMBL291303
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL291303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IATJRNATRBECGI-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 9.01
Ki 3 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Kd | 9.01 | 9.01 | 1.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 8.53 | 8.53 | 3.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Kd | 7.52 | 7.52 | 30.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.24 | nM | 9.62 | Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland | 11384242 |
| Alpha-1A adrenergic receptor | Kd | = | 0.9772 | nM | 9.01 | In vitro antagonistic activity against alpha-1A receptor in dog prostate. | 11384242 |
| Alpha-1D adrenergic receptor | Ki | = | 1.4 | nM | 8.85 | Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells | 11384242 |
| Alpha-1A adrenergic receptor | Kd | = | 2.951 | nM | 8.53 | In vitro antagonistic activity towards alpha-1A adrenergic receptor in rat vas d... | 11384242 |
| Alpha-1B adrenergic receptor | Ki | = | 6.46 | nM | 8.19 | Binding affinity to hamster alpha-1B adrenergic receptor | 11384242 |
| Alpha-1B adrenergic receptor | Kd | = | 30.2 | nM | 7.52 | 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