Compound Detail
CHEMBL1084038
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CC(C)(O)C(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO
Basic Information
| ChEMBL ID | CHEMBL1084038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMHFHDKDDMBMLK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.8
MW (Da)
6.01
ALogP
6
HBA
3
HBD
112.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.16
IC50 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| GABA-A receptor; agonist GABA site CHEMBL2109244 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 4.3 | nM | 8.37 | Binding affinity to human CB1 receptor | 20483606 |
| GABA-A receptor; agonist GABA site | EC50 | = | 700.0 | nM | 6.16 | Partial agonist activity at human GABAA receptor | 20483606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20483606 | 10.1016/j.bmcl.2010.04.071 | GABA-A receptor; agonist GABA site | 2 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine