Compound Detail
CHEMBL4847725
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Basic Information
| ChEMBL ID | CHEMBL4847725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFQYUCNHWNYTNR-CZUORRHYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
1.95
ALogP
6
HBA
1
HBD
63.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent calcium channel subunit alpha-2/delta-1 CHEMBL1919 | Ki | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8052.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 9321.6 | nM | Mus musculus |
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 | = | 6.0 | nM | 8.22 | Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 ... | 34795870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34795870 | 10.1021/acsmedchemlett.1c00416 | ADMET | 7 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | No relevant target | 2 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | Voltage-dependent calcium channel subunit alpha-2/delta-1 | 1 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | Cytochrome P450 3A4 | 1 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | Cytochrome P450 1A2 | 1 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | Cytochrome P450 2C9 | 1 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | Cytochrome P450 2C19 | 1 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | Cytochrome P450 2D6 | 1 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | Mus musculus | 1 |
| 34795870 | 10.1021/acsmedchemlett.1c00416 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine