Compound Detail
CHEMBL4782498
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Basic Information
| ChEMBL ID | CHEMBL4782498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNBPLGZOUSBZKX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
421.6
MW (Da)
4.57
ALogP
5
HBA
1
HBD
44.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.08
IC50 1 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.09 | 6.09 | 815.0 | 1 |
| Voltage-dependent calcium channel subunit alpha-2/delta-1 CHEMBL1919 | Ki | 6.08 | 5.92 | 833.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 815.0 | nM | 6.09 | Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ ... | 33591743 |
| Voltage-dependent calcium channel subunit alpha-2/delta-1 | Ki | = | 833.0 | nM | 6.08 | Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 ... | 33591743 |
| Voltage-dependent calcium channel subunit alpha-2/delta-1 | Ki | = | 1750.0 | nM | 5.76 | Binding Assay : Human α2δ-1 enriched membranes (2.5 μg) were incubated with 15 n... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33591743 | 10.1021/acs.jmedchem.0c01867 | Sodium-dependent noradrenaline transporter | 2 |
| 33591743 | 10.1021/acs.jmedchem.0c01867 | Voltage-dependent calcium channel subunit alpha-2/delta-1 | 1 |
Data from ChEMBL 36 via Core Engine