Compound Detail
CHEMBL4451804
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Basic Information
| ChEMBL ID | CHEMBL4451804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTPJUXFTENKVKC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
3.68
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.63 | 7.63 | 23.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 23.2 | nM | 7.63 | Displacement of [3H]Ro-15-1788 from human GABA alpha2/beta2/gamma2 receptor expr... | 30964988 |
| Unchecked | Ki | = | 23.2 | nM | 7.63 | Binding Assay: The affinity of the test compounds was determined by radioligand ... | - |
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