Compound Detail
CHEMBL2181817
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL2181817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJMNXSKEVNPQOK-LVEJAMMSSA-N |
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
0.92
ALogP
8
HBA
4
HBD
142.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.75
Ki 3 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.75 | 5.1675 | 1800.0 | 4 |
| Cytochrome P450 2C8 CHEMBL3721 | Ki | 4.7 | 4.56 | 20000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C8 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of CYP2C8 in human liver microsomes in presence of NADPH | 22409598 |
| Cytochrome P450 2C8 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre... | 28653847 |
| Cytochrome P450 2C8 | Ki | = | 20000.0 | nM | 4.7 | Time dependent inhibition of CYP2C8 in human liver microsomes | 22409598 |
| Cytochrome P450 2C8 | Ki | = | 20000.0 | nM | 4.7 | Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre... | 28653847 |
| Cytochrome P450 2C8 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate aft... | 28653847 |
| Cytochrome P450 2C8 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of CYP2C8 | 22409598 |
| Cytochrome P450 2C8 | Ki | = | 52000.0 | nM | 4.28 | Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre... | 28653847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | U2OS | 8 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 8 |
| 28653847 | 10.1021/acs.jmedchem.7b00510 | Cytochrome P450 2C8 | 6 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 5 |
| 22409598 | 10.1021/jm300065h | Cytochrome P450 2C8 | 4 |
| 22409598 | 10.1021/jm300065h | Plasma | 1 |
Data from ChEMBL 36 via Core Engine