Compound Detail
CHEMBL3113333
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
CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@@H]1[C@](C)(O)[C@H](O)C[C@@H]2OC(C)(C)[C@@H](O)CC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL3113333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPBVOPMWUKAVEK-AWJSOSDLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.7
MW (Da)
4.99
ALogP
5
HBA
4
HBD
90.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.65 | 4.65 | 22387.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 22387.21 | nM | 4.65 | Antimigratory activity in human MDA-MB-231 cells after 24 hrs by wound healing a... | 24487236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MDA-MB-231 | 3 |
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine