Compound Detail
CHEMBL5179688
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 | CHEMBL5179688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGANKKXNZYWZFN-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
11
PK Parameters
4
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
2.55
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Ki 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 301.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 43.7 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 25.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 55.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 129.57 | nM | Rattus norvegicus |
| F | 14.5 | % | Rattus norvegicus |
| T1/2 | 0.23 | hr | Rattus norvegicus |
| T1/2 | 0.86 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Vd | 1.09 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 3.2 | nM | 8.49 | Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA rece... | 35584373 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by ... | 35584373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35584373 | 10.1021/acs.jmedchem.2c00414 | ADMET | 15 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 3 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine