Compound Detail
CHEMBL381416
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
Basic Information
| ChEMBL ID | CHEMBL381416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXXHVCKGFIIBLO-NTUHNPAUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.59
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.71 | 4.71 | 19700.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.35 | 4.35 | 44700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 9400.0 | nM | 5.03 | Antiproliferative activity against estrogen-independent breast cancer MDA-MB-231... | 16213720 |
| MCF7 | IC50 | = | 19700.0 | nM | 4.71 | Antiproliferative activity against estrogen-dependent breast cancer MCF7 cell li... | 16213720 |
| PC-3 | IC50 | = | 44700.0 | nM | 4.35 | Antiproliferative activity against androgen-independent prostate cancer PC3 cell... | 16213720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16213720 | 10.1016/j.bmcl.2005.09.001 | PC-3 | 1 |
| 16213720 | 10.1016/j.bmcl.2005.09.001 | MCF7 | 1 |
| 16213720 | 10.1016/j.bmcl.2005.09.001 | MDA-MB-231 | 1 |
| 16213720 | 10.1016/j.bmcl.2005.09.001 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine