Compound Detail
CHEMBL558890
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COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL558890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZKGYUBITDXCBT-WEAPTXNRSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
3.03
ALogP
9
HBA
1
HBD
112.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.31
IC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 9.31 | 9.31 | 0.5 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 0.4898 | nM | 9.31 | Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO c... | 19719240 |
| Alpha-1B adrenergic receptor | Ki | = | 1.413 | nM | 8.85 | Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO c... | 19719240 |
| Alpha-1A adrenergic receptor | Ki | = | 3.388 | nM | 8.47 | Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO ce... | 19719240 |
| PC-3 | IC50 | = | 1020.0 | nM | 5.99 | Cytotoxicity against human PC3 cells after 72 hrs by CellTitter-Glo luminescent ... | 19719240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19719240 | 10.1021/jm8016046 | Alpha-1A adrenergic receptor | 1 |
| 19719240 | 10.1021/jm8016046 | Alpha-1B adrenergic receptor | 1 |
| 19719240 | 10.1021/jm8016046 | Alpha-1D adrenergic receptor | 1 |
| 19719240 | 10.1021/jm8016046 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine