Compound Detail
CHEMBL1090860
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Cc1ccc(N2CCN([C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1090860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXCRJOCNSUIZAU-PMERELPUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
5.40
ALogP
6
HBA
1
HBD
79.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.3
IC50 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 4.3 | 4.3 | 50220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 45000.0 | nM | 4.35 | Growth inhibition of HLF by MTT assay | 20299214 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 50220.0 | nM | 4.3 | 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