Compound Detail
CHEMBL3317858
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CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3317858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISYAJDFASPMBOB-HHHXNRCGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
5.88
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.28
Kd 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Kd | 8.54 | 8.54 | 2.9 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.28 | 7.28 | 52.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Kd | = | 2.85 | nM | 8.54 | Binding affinity to human His-tagged PPARgamma LBD by SPR method | 25017035 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 52.7 | nM | 7.28 | Agonist activity at human PPARgamma | 25017035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25017035 | 10.1016/j.bmcl.2014.06.023 | Peroxisome proliferator-activated receptor gamma | 2 |
| 25017035 | 10.1016/j.bmcl.2014.06.023 | No relevant target | 1 |
| 35301139 | 10.1016/j.bmcl.2022.128676 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine