Compound Detail
CHEMBL4744000
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Basic Information
| ChEMBL ID | CHEMBL4744000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGXYMHVIWJXJFG-INIZCTEOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
2.90
ALogP
8
HBA
1
HBD
100.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent calcium channel subunit alpha-2/delta-1 CHEMBL1919 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Voltage-dependent calcium channel subunit alpha-2/delta-2 CHEMBL3896 | Ki | 5.67 | 5.67 | 2148.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent calcium channel subunit alpha-2/delta-1 | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 ... | 33591743 |
| Voltage-dependent calcium channel subunit alpha-2/delta-2 | Ki | = | 2148.0 | nM | 5.67 | Displacement of [3H]-gabapentin from human Cav alpha2delta2 expressed in HEK293 ... | 33591743 |
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 |
| 33591743 | 10.1021/acs.jmedchem.0c01867 | Voltage-dependent calcium channel subunit alpha-2/delta-2 | 1 |
Data from ChEMBL 36 via Core Engine