Compound Detail
CHEMBL5281882
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc(CO)on4)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL5281882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQANJTALVHXWJH-SFXVUFDXSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
387.6
MW (Da)
5.04
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.75
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-2/beta-1/gamma-2 CHEMBL5291949 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 77.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-2/beta-1/gamma-2 | EC50 | = | 200.0 | nM | 6.7 | Positive allosteric modulation of human GABAA alpha2beta1gamma2 receptor express... | 29223589 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 1200.0 | nM | 5.92 | Positive allosteric modulation of human GABAA alpha1beta2gamma2 receptor express... | 29223589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29223589 | 10.1016/j.bmcl.2017.11.043 | ADMET | 3 |
| 29223589 | 10.1016/j.bmcl.2017.11.043 | Mus musculus | 2 |
| 29223589 | 10.1016/j.bmcl.2017.11.043 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 29223589 | 10.1016/j.bmcl.2017.11.043 | Gamma-aminobutyric acid receptor subunit alpha-2/beta-1/gamma-2 | 1 |
| 29223589 | 10.1016/j.bmcl.2017.11.043 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine