Compound Detail
CHEMBL505768
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C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
Basic Information
| ChEMBL ID | CHEMBL505768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NESUAJPAOMXMJC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
694.8
MW (Da)
6.13
ALogP
10
HBA
0
HBD
113.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 6.71 | 6.71 | 194.2 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 6.63 | 6.63 | 236.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-3 CHEMBL3026 | Ki | 6.57 | 6.57 | 272.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 7.4 | nM | 8.13 | Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... | 18790643 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 194.2 | nM | 6.71 | Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-ga... | 18790643 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 236.0 | nM | 6.63 | Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... | 18790643 |
| Gamma-aminobutyric acid receptor subunit alpha-3 | Ki | = | 272.0 | nM | 6.57 | Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... | 18790643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18790643 | 10.1016/j.bmc.2008.08.072 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 18790643 | 10.1016/j.bmc.2008.08.072 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 18790643 | 10.1016/j.bmc.2008.08.072 | Gamma-aminobutyric acid receptor subunit alpha-3 | 1 |
| 18790643 | 10.1016/j.bmc.2008.08.072 | GABA A receptor alpha-4/beta-3/gamma-2 | 1 |
| 18790643 | 10.1016/j.bmc.2008.08.072 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 18790643 | 10.1016/j.bmc.2008.08.072 | GABA-A receptor; alpha-6/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine