Compound Detail
CHEMBL4303594
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Basic Information
| ChEMBL ID | CHEMBL4303594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOIFCXRIFSYPFG-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
3.04
ALogP
8
HBA
0
HBD
83.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.4 | 9.245 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 0.21 | nM | 9.68 | Displacement of [3H]-flumazenil from human GABAA alpha3beta3gamma2 expressed in ... | 31738537 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 0.22 | nM | 9.66 | Displacement of [3H]-flumazenil from human GABAA alpha1beta3gamma2 expressed in ... | 31738537 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 0.23 | nM | 9.64 | Displacement of [3H]-flumazenil from human GABAA alpha5beta3gamma2 expressed in ... | 31738537 |
| Unchecked | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]-flumazenil from human GABAA alpha2beta3gamma2 expressed in ... | 31738537 |
| Unchecked | Ki | = | 0.81 | nM | 9.09 | 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 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Unchecked | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Rattus norvegicus | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 30964988 | 10.1021/acs.jmedchem.9b00322 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | G/T mismatch-specific thymine DNA glycosylase | 1 |
Data from ChEMBL 36 via Core Engine