Compound Detail
CHEMBL3647559
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Basic Information
| ChEMBL ID | CHEMBL3647559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJONIROKQJSCLF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
4.11
ALogP
6
HBA
0
HBD
77.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL4956 | Ki | 7.66 | 7.66 | 21.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.66 | 7.66 | 21.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | 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 | = | 21.7 | nM | 7.66 | Radioligand Competition Binding Assay: The affinity of the test compounds was de... | - |
| Unchecked | Ki | = | 21.7 | nM | 7.66 | 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