Compound Detail
CHEMBL3298747
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COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCc5ccccc5)cc43)c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3298747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBCDPYPSNVABPM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
4.70
ALogP
8
HBA
2
HBD
99.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.47 | 7.47 | 33.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 3.236 | nM | 8.49 | Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cel... | 24992070 |
| Alpha-1A adrenergic receptor | Ki | = | 7.079 | nM | 8.15 | Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cel... | 24992070 |
| Alpha-1B adrenergic receptor | Ki | = | 33.88 | nM | 7.47 | Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cel... | 24992070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24992070 | 10.1016/j.ejmech.2014.06.057 | Alpha-1A adrenergic receptor | 1 |
| 24992070 | 10.1016/j.ejmech.2014.06.057 | Alpha-1B adrenergic receptor | 1 |
| 24992070 | 10.1016/j.ejmech.2014.06.057 | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine