Compound Detail
CHEMBL2165414
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Basic Information
| ChEMBL ID | CHEMBL2165414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUAHYBNQWBFDPH-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
274.4
MW (Da)
5.14
ALogP
3
HBA
1
HBD
45.0
PSA (Ų)
0.77
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.5
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xenopus laevis CHEMBL613478 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| GABA-A receptor; agonist GABA site CHEMBL2109244 | EC50 | 5.35 | 5.085 | 4500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xenopus laevis | EC50 | = | 3200.0 | nM | 5.5 | Anesthetic activity in Xenopus laevis tadpoles assessed as loss of righting refl... | 22029276 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Antagonist activity at Torpedo californica nACh receptor expressed in Xenopus oo... | 22029276 |
| GABA-A receptor; agonist GABA site | EC50 | = | 4500.0 | nM | 5.35 | Agonist activity at human alpha1beta2gamma2L GABAA receptor expressed in Xenopus... | 22029276 |
| GABA-A receptor; agonist GABA site | EC50 | = | 15000.0 | nM | 4.82 | Agonist activity at human alpha1beta2gamma2L GABAA receptor expressed in Xenopus... | 22029276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22029276 | 10.1021/jm200943f | GABA-A receptor; agonist GABA site | 5 |
| 22029276 | 10.1021/jm200943f | GABA-A receptor; alpha-1/beta-3/gamma-2 | 4 |
| 22029276 | 10.1021/jm200943f | No relevant target | 4 |
| 22029276 | 10.1021/jm200943f | Unchecked | 1 |
| 22029276 | 10.1021/jm200943f | Xenopus laevis | 1 |
Data from ChEMBL 36 via Core Engine