Compound Detail
CHEMBL458899
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OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)c(O)c2)C[C@H](O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL458899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPTMXINWVADWFE-ULBMCJIESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
0.30
ALogP
10
HBA
8
HBD
180.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.52
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor CHEMBL3559683 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 4.81 | 4.81 | 15600.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 4.37 | 4.37 | 42900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor | EC50 | = | 300.0 | nM | 6.52 | Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by lucifer... | 23031596 |
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of NF-kappaB expressed in human HepG2 cells assessed as inhibition of... | 23031596 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 15600.0 | nM | 4.81 | Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected... | 23031596 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 42900.0 | nM | 4.37 | Transactivation of GAL4-fused PPARalpha ligand binding domain transfected in hum... | 23031596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23031596 | 10.1016/j.bmcl.2012.08.099 | Unchecked | 2 |
| 23031596 | 10.1016/j.bmcl.2012.08.099 | Peroxisome proliferator-activated receptor delta | 2 |
| 23031596 | 10.1016/j.bmcl.2012.08.099 | Peroxisome proliferator-activated receptor alpha | 2 |
| 23031596 | 10.1016/j.bmcl.2012.08.099 | Peroxisome proliferator-activated receptor | 2 |
| 11908966 | 10.1021/np010470m | HL-60 | 1 |
| 11908966 | 10.1021/np010470m | HSC-2 | 1 |
| 11908966 | 10.1021/np010470m | ADMET | 1 |
| 23031596 | 10.1016/j.bmcl.2012.08.099 | HepG2 | 1 |
| 23031596 | 10.1016/j.bmcl.2012.08.099 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine