Compound Detail
CHEMBL4760002
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Basic Information
| ChEMBL ID | CHEMBL4760002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKFHQQUBNGRAGS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.0
MW (Da)
6.94
ALogP
7
HBA
1
HBD
68.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 6.61 | 6.61 | 246.0 | 1 |
| AU565 CHEMBL1075393 | IC50 | 6.46 | 6.46 | 348.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.26 | 5.26 | 5528.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.17 | 5.17 | 6732.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 246.0 | nM | 6.61 | Antiproliferative activity against human BT474 cells assessed as reduction in ce... | 33314925 |
| AU565 | IC50 | = | 348.0 | nM | 6.46 | Antiproliferative activity against human AU565 cells assessed as reduction in ce... | 33314925 |
| MCF7 | IC50 | = | 5528.0 | nM | 5.26 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33314925 |
| MDA-MB-231 | IC50 | = | 6732.0 | nM | 5.17 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33314925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MDA-MB-468 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MDA-MB-231 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MCF7 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | BT-474 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | AU565 | 1 |
Data from ChEMBL 36 via Core Engine