Compound Detail
CHEMBL3331086
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Basic Information
| ChEMBL ID | CHEMBL3331086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYEUJWFTWDERQI-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
277.3
MW (Da)
2.95
ALogP
3
HBA
1
HBD
59.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.34 | 4.34 | 45400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 34303812 |
| MDA-MB-231 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34303812 |
| Unchecked | IC50 | = | 9600.0 | nM | 5.02 | Cytotoxicity against human H357 cells assessed as reduction in cell viability in... | 34303812 |
| HEK-293T | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human HEK293T cells assessed as reduction in cell viability... | 34303812 |
| HL-60 | IC50 | = | 45400.0 | nM | 4.34 | Antiproliferative activity against human HL60 cells | 30366253 |
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 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | NON-PROTEIN TARGET | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | MCF7 | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | MDA-MB-231 | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | ADMET | 1 |
| 26384290 | 10.1016/j.bmcl.2015.06.042 | PC-3 | 1 |
| 26384290 | 10.1016/j.bmcl.2015.06.042 | HCT-116 | 1 |
| 26384290 | 10.1016/j.bmcl.2015.06.042 | U-87 MG | 1 |
| 26384290 | 10.1016/j.bmcl.2015.06.042 | HepG2 | 1 |
| 26384290 | 10.1016/j.bmcl.2015.06.042 | SK-OV-3 | 1 |
| 30366253 | 10.1016/j.ejmech.2018.10.018 | HL-60 | 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