Compound Detail
CHEMBL5197481
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Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)NC1CC(=O)N(C)C1)C2
Basic Information
| ChEMBL ID | CHEMBL5197481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHPFIURCPBDDFH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
1.99
ALogP
7
HBA
1
HBD
105.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 7.42 | 7.42 | 38.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.g-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 | = | 38.0 | nM | 7.42 | Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA rece... | 35584373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35584373 | 10.1021/acs.jmedchem.2c00414 | ADMET | 5 |
| 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