Compound Detail
CHEMBL3331089
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 | CHEMBL3331089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKHCUQKZVJIGBH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
307.3
MW (Da)
2.96
ALogP
4
HBA
1
HBD
68.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 7400.0 | nM | 5.13 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34303812 |
| MCF7 | IC50 | = | 8400.0 | nM | 5.08 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 34303812 |
| Unchecked | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human H357 cells assessed as reduction in cell viability in... | 34303812 |
| HEK-293T | IC50 | = | 10200.0 | nM | 4.99 | Cytotoxicity against human HEK293T cells assessed as reduction in cell viability... | 34303812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25127463 | 10.1016/j.bmc.2014.07.030 | Trypanosoma cruzi | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | Vero | 1 |
| 34303812 | 10.1016/j.bmcl.2021.128274 | HEK-293T | 1 |
| 34303812 | 10.1016/j.bmcl.2021.128274 | MDA-MB-231 | 1 |
| 34303812 | 10.1016/j.bmcl.2021.128274 | MCF7 | 1 |
| 34303812 | 10.1016/j.bmcl.2021.128274 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine