Compound Detail
CHEMBL3956998
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Basic Information
| ChEMBL ID | CHEMBL3956998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYXYTYDVGOTLPN-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
439.0
MW (Da)
3.42
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.81
Ki 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | EC50 | 7.81 | 7.81 | 15.5 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 6.92 | 6.92 | 120.6 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.36 | 6.36 | 439.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | EC50 | = | 15.5 | nM | 7.81 | Intrinsic activity at human alpha1B adrenergic receptor expressed in CHOK1 cells... | 27658792 |
| Adrenergic receptor alpha-1 | Ki | = | 46.0 | nM | 7.34 | Displacement of [3H]-Prazosin from alpha1 adrenergic receptor in rat brain cereb... | 27658792 |
| Alpha-1A adrenergic receptor | EC50 | = | 120.6 | nM | 6.92 | Intrinsic activity at alpha1A adrenergic receptor (unknown origin) assessed as i... | 27658792 |
| Adrenergic receptor alpha-2 | Ki | = | 439.0 | nM | 6.36 | Displacement of [3H]-Clonidine from alpha2 adrenergic receptor in rat brain cere... | 27658792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27658792 | 10.1016/j.bmc.2016.09.017 | Adrenergic receptor alpha-2 | 1 |
| 27658792 | 10.1016/j.bmc.2016.09.017 | Alpha-1B adrenergic receptor | 1 |
| 27658792 | 10.1016/j.bmc.2016.09.017 | Alpha-1A adrenergic receptor | 1 |
| 27658792 | 10.1016/j.bmc.2016.09.017 | Unchecked | 1 |
| 27658792 | 10.1016/j.bmc.2016.09.017 | Adrenergic receptor alpha-1 | 1 |
| 27658792 | 10.1016/j.bmc.2016.09.017 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine