Compound Detail
CHEMBL1089634
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Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1089634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFIYYSBUCHTFNZ-LJAQVGFWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
4.41
ALogP
7
HBA
1
HBD
113.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.87
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.55 | 5.55 | 2810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 1350.0 | nM | 5.87 | Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in H... | 20299214 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2810.0 | nM | 5.55 | Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in H... | 20299214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20299214 | 10.1016/j.bmcl.2010.02.071 | Peroxisome proliferator-activated receptor alpha | 1 |
| 20299214 | 10.1016/j.bmcl.2010.02.071 | Peroxisome proliferator-activated receptor gamma | 1 |
| 20299214 | 10.1016/j.bmcl.2010.02.071 | Peroxisome proliferator-activated receptor delta | 1 |
| 20299214 | 10.1016/j.bmcl.2010.02.071 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine