Compound Detail
CHEMBL4081961
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 | CHEMBL4081961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQILFTAGYIWGAI-RBHXEPJQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
2.30
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Huh7.5.1 CHEMBL4483247 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Huh7.5.1 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human Huh7.5.1 cells assessed as reduction in cell viabilit... | 28802670 |
| MDA-MB-435 | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 28802670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28802670 | 10.1016/j.bmc.2017.07.041 | Nannizzia gypsea | 1 |
| 28802670 | 10.1016/j.bmc.2017.07.041 | OVCAR-3 | 1 |
| 28802670 | 10.1016/j.bmc.2017.07.041 | MDA-MB-231 | 1 |
| 28802670 | 10.1016/j.bmc.2017.07.041 | MDA-MB-435 | 1 |
| 28802670 | 10.1016/j.bmc.2017.07.041 | Huh7.5.1 | 1 |
Data from ChEMBL 36 via Core Engine