Compound Detail
CHEMBL25098
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Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OC(C)C)CC3)cccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL25098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJGRLCBBNXKRHK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
5.50
ALogP
6
HBA
1
HBD
75.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | IC50 | = | 1.0 | nM | 9.0 | Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergi... | 9135028 |
| Alpha-1B adrenergic receptor | IC50 | = | 108.0 | nM | 6.97 | Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic rece... | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135028 | 10.1021/jm960697s | Alpha-1A adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine