Compound Detail
CHEMBL475022
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Basic Information
| ChEMBL ID | CHEMBL475022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSEDMNMFODMQRD-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
2.78
ALogP
6
HBA
0
HBD
69.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.09
EC50 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 7.09 | 7.09 | 82.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 6.28 | 6.28 | 527.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | EC50 | 6.07 | 6.07 | 844.0 | 1 |
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 | = | 82.0 | nM | 7.09 | Displacement of [3H]-flunitrazepam from human GABAA alpha5beta3gamma2 expressed ... | 31738537 |
| Unchecked | Ki | = | 160.0 | nM | 6.8 | Displacement of [3H]-flunitrazepam from human GABAA alpha2beta3gamma2 expressed ... | 31738537 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 300.0 | nM | 6.52 | Displacement of [3H]-flunitrazepam from human GABAA alpha1beta3gamma2 expressed ... | 31738537 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 527.0 | nM | 6.28 | Displacement of [3H]-flunitrazepam from human GABAA alpha3beta3gamma2 expressed ... | 31738537 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | EC50 | = | 844.0 | nM | 6.07 | Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 c... | 27933953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19275170 | 10.1021/jm801652d | Rattus norvegicus | 13 |
| 19275170 | 10.1021/jm801652d | Mus musculus | 8 |
| 23218469 | 10.1016/j.bmc.2012.10.057 | Liver microsomes | 8 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 5 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 4 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 4 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | Plasma | 4 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 3 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | Mus musculus | 3 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | Liver | 3 |
| 19275170 | 10.1021/jm801652d | ADMET | 2 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | Brain | 2 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | Rattus norvegicus | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-1 | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-2 | 1 |
| 19275170 | 10.1021/jm801652d | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 27933953 | 10.1021/acs.jmedchem.6b01332 | HEK-293T | 1 |
| 19275170 | 10.1021/jm801652d | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 19275170 | 10.1021/jm801652d | Gamma-aminobutyric acid receptor subunit alpha-3 | 1 |
Data from ChEMBL 36 via Core Engine