Compound Detail
CHEMBL5272000
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CC(C)(C)c1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)c(NC(=O)c2ccc3ccccc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL5272000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAHIKJBEKQPNPO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
6.66
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 270.0 | nM | 6.57 | Agonist activity at human PPARdelta expressed in HEK293T cells incubated for 12 ... | 34889100 |
| Bile acid receptor | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at FXR in human HeLa cells incubated for 24 hrs by Dual-Glo luc... | 34889100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Bile acid receptor | 1 |
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine