Compound Detail
CHEMBL404384
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL404384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOEZPHHJIZLEKX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
211.3
MW (Da)
0.81
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 210.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2200.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 20.3 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 97.0 | % | Rattus norvegicus |
| Fu | 0.9 | - | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 210.0 | nM | 6.68 | Displacement of [3H]gabapentin from alpha2-delta calcium channel in pig brain | 17489571 |
| Unchecked | IC50 | = | 210.0 | nM | 6.68 | Displacement of [3H]gabapentin from alpha2-delta subunit of voltage gated calciu... | 19010672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19010672 | 10.1016/j.bmcl.2008.10.101 | Rattus norvegicus | 8 |
| 19010672 | 10.1016/j.bmcl.2008.10.101 | Unchecked | 2 |
| 19010672 | 10.1016/j.bmcl.2008.10.101 | Mus musculus | 2 |
| 17489571 | 10.1021/jm060650z | Unchecked | 1 |
| 17489571 | 10.1021/jm060650z | No relevant target | 1 |
| 19010672 | 10.1016/j.bmcl.2008.10.101 | Brain | 1 |
| 19010672 | 10.1016/j.bmcl.2008.10.101 | ADMET | 1 |
| 19010672 | 10.1016/j.bmcl.2008.10.101 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine