Compound Detail
CHEMBL288678
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COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncncc54)c3=O)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL288678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRHWXGAMNCRZQE-SUMWQHHRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
2.36
ALogP
8
HBA
1
HBD
93.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL3122 | Ki | 7.81 | 7.81 | 15.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.68 | nM | 9.17 | In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adr... | 10780916 |
| Alpha-1D adrenergic receptor | Ki | = | 2.08 | nM | 8.68 | In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adr... | 10780916 |
| Alpha-1B adrenergic receptor | Ki | = | 15.5 | nM | 7.81 | In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adr... | 10780916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10780916 | 10.1021/jm990567u | Alpha-1A adrenergic receptor | 1 |
| 10780916 | 10.1021/jm990567u | Alpha-1B adrenergic receptor | 1 |
| 10780916 | 10.1021/jm990567u | Alpha-1D adrenergic receptor | 1 |
| 10780916 | 10.1021/jm990567u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine