Compound Detail
CHEMBL404451
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Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL404451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWOKKMFQJSXDKU-XRKRLSELSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
6.23
ALogP
5
HBA
1
HBD
92.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.3
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.01 | 6.01 | 970.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.37 | 5.37 | 4240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 500.0 | nM | 6.3 | Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay | 18291645 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 970.0 | nM | 6.01 | Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay | 18291645 |
| Cytochrome P450 2C9 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of CYP2C9 | 18291645 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 4240.0 | nM | 5.37 | Inhibition of PPARgamma | 18291645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Peroxisome proliferator-activated receptor alpha | 2 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Peroxisome proliferator-activated receptor gamma | 2 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 3A4 | 2 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 2C19 | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine