Compound Detail
CHEMBL3647539
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 | CHEMBL3647539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYBURRCIXUSBMB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
4.26
ALogP
7
HBA
0
HBD
87.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL4956 | Ki | 8.01 | 8.01 | 9.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.9 | 7.9 | 12.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-2 | Ki | = | 9.71 | nM | 8.01 | Radioligand Competition Binding Assay: The affinity of the test compounds was de... | - |
| Unchecked | Ki | = | 12.7 | nM | 7.9 | Displacement of [3H]Ro-15-1788 from human GABA alpha2/beta2/gamma2 receptor expr... | 30964988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30964988 | 10.1021/acs.jmedchem.9b00322 | Unchecked | 2 |
| 30964988 | 10.1021/acs.jmedchem.9b00322 | ADMET | 2 |
| 30964988 | 10.1021/acs.jmedchem.9b00322 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 30964988 | 10.1021/acs.jmedchem.9b00322 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine