Compound Detail
CHEMBL1096608
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Basic Information
| ChEMBL ID | CHEMBL1096608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXISYEXUZLBKIE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
249.5
MW (Da)
3.94
ALogP
3
HBA
0
HBD
3.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T47D CHEMBL614361 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.41 | 5.755 | 390.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T47D | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human T47D cells expressing BCA2 and estrogen... | 20222671 |
| MDA-MB-231 | IC50 | = | 390.0 | nM | 6.41 | Antiproliferative activity against human MDA-MB-231 cells expressing BCA2 and ER... | 20222671 |
| MCF7 | IC50 | = | 650.0 | nM | 6.19 | Antiproliferative activity against human MCF7 cells expressing BCA2 and estrogen... | 20222671 |
| MDA-MB-231 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against BCA2 and ER deficient human MDA-MB-231 cells ... | 20222671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20222671 | 10.1021/jm901757t | MDA-MB-231 | 2 |
| 20222671 | 10.1021/jm901757t | MCF7 | 1 |
| 20222671 | 10.1021/jm901757t | T47D | 1 |
| 20222671 | 10.1021/jm901757t | ADMET | 1 |
Data from ChEMBL 36 via Core Engine