Compound Detail
CHEMBL2022404
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CCOC(=O)C(C)(C)Oc1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1
Basic Information
| ChEMBL ID | CHEMBL2022404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHTSHAPSXDVMKC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.9
MW (Da)
7.78
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.13
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.13 | 6.1 | 743.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 65.0 | nM | 7.19 | Displacement of [3H]-CP55940 from CB1 receptor after 90 mins by liquid scintilla... | 24936232 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 743.0 | nM | 6.13 | Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI ... | 24936232 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 856.0 | nM | 6.07 | Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI ... | 24936232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24936232 | 10.1021/ml200091q | Cannabinoid receptor 1 | 5 |
| 24936232 | 10.1021/ml200091q | Peroxisome proliferator-activated receptor alpha | 2 |
| 24936232 | 10.1021/ml200091q | Cannabinoid receptor 2 | 1 |
| 24936232 | 10.1021/ml200091q | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine