Compound Detail
CHEMBL1090557
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Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc1Br
Basic Information
| ChEMBL ID | CHEMBL1090557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYWYSNRRZSYRTP-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
590.5
MW (Da)
5.85
ALogP
6
HBA
1
HBD
79.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.18 | 4.18 | 66300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 66300.0 | nM | 4.18 | Growth inhibition of HLF by MTT assay | 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