Compound Detail
CHEMBL3966582
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
COc1cc2c(cc1C(=O)Nc1ccccc1N)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL3966582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAYDEKOQXXQNAK-WRALFONMSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
4.53
ALogP
4
HBA
3
HBD
84.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.26 | 5.5267 | 550.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 550.0 | nM | 6.26 | Antiproliferative activity against human T47D cells after 96 hrs by SRB assay | 27187855 |
| NON-PROTEIN TARGET | IC50 | = | 4310.0 | nM | 5.37 | Antiproliferative activity against human MDA-MB-231 cells after 96 hrs by SRB as... | 27187855 |
| NON-PROTEIN TARGET | IC50 | = | 11250.0 | nM | 4.95 | Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay | 27187855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27187855 | 10.1016/j.ejmech.2016.04.071 | NON-PROTEIN TARGET | 3 |
Data from ChEMBL 36 via Core Engine