Compound Detail
CHEMBL3968791
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O=C(c1ccco1)N1CCN(c2cnn(CCCCCCCN3CCN(c4ccccc4Oc4ccccc4)CC3)c(=O)c2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL3968791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJBRUTIWANVEQC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
659.2
MW (Da)
6.02
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 10.28 | 10.28 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 0.052 | nM | 10.28 | Displacement of [3H]prazosin from alpha1-adrenergic receptor in rat cerebral cor... | 27484513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27484513 | 10.1016/j.ejmech.2016.07.061 | Adrenergic receptor alpha-1 | 2 |
Data from ChEMBL 36 via Core Engine