Compound Detail
CHEMBL3582269
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COc1cc2nc(N3CCN(C(=O)c4cn(-c5cc6ccc(O)cc6oc5=O)nn4)CC3)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL3582269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLJMQMOCFLSIIF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
1.58
ALogP
13
HBA
2
HBD
175.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Ki 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfecte... | 26005522 |
| Alpha-1A adrenergic receptor | IC50 | = | 2.5 | nM | 8.6 | Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfecte... | 26005522 |
| ADMET | IC50 | = | 85000.0 | nM | 4.07 | Cytotoxicity against HEK293A cells transfected with alpha-1D adrenergic receptor... | 26005522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26005522 | 10.1021/ml5004298 | Alpha-1A adrenergic receptor | 4 |
| 26005522 | 10.1021/ml5004298 | Alpha-1D adrenergic receptor | 3 |
| 26005522 | 10.1021/ml5004298 | ADMET | 3 |
| 26005522 | 10.1021/ml5004298 | Alpha-1B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine