Compound Detail
CHEMBL1644301
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CC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL1644301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICMQWDRNYHZLHQ-VUTHCHCSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
6.24
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 120.0 | nM | 6.92 | Agonist activity at human PPARalpha expressed in HepG2 cells co-transfected with... | 21215640 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 800.0 | nM | 6.1 | Agonist activity at human PPARgamma expressed in HepG2 cells co-transfected with... | 21215640 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 800.0 | nM | 6.1 | Agonist activity at human PPARdelta expressed in HepG2 cells co-transfected with... | 21215640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21215640 | 10.1016/j.bmc.2010.12.023 | Peroxisome proliferator-activated receptor alpha | 2 |
| 21215640 | 10.1016/j.bmc.2010.12.023 | Peroxisome proliferator-activated receptor gamma | 2 |
| 21215640 | 10.1016/j.bmc.2010.12.023 | Peroxisome proliferator-activated receptor delta | 2 |
Data from ChEMBL 36 via Core Engine