Compound Detail
CHEMBL3189011
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
CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3189011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPYHLSBUTAPNGT-BKWLFHPQSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
386.6
MW (Da)
5.87
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 4.95 | 4.6667 | 11200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 11200.0 | nM | 4.95 | Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay | 20966043 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 28200.0 | nM | 4.55 | Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... | 20966043 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 31600.0 | nM | 4.5 | Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by l... | 20966043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20966043 | 10.1124/dmd.110.035105 | Nuclear receptor subfamily 1 group I member 2 | 7 |
Data from ChEMBL 36 via Core Engine