Compound Detail
CHEMBL1094278
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Basic Information
| ChEMBL ID | CHEMBL1094278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKJKMJPGOUUWOR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
225.4
MW (Da)
1.99
ALogP
4
HBA
1
HBD
23.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T47D CHEMBL614361 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.56 | 5.28 | 2750.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T47D | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human T47D cells expressing BCA2 and estrogen... | 20222671 |
| MCF7 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human MCF7 cells expressing BCA2 and estrogen... | 20222671 |
| MDA-MB-231 | IC50 | = | 2750.0 | nM | 5.56 | Antiproliferative activity against human MDA-MB-231 cells expressing BCA2 and ER... | 20222671 |
| MDA-MB-231 | IC50 | = | 10000.0 | nM | 5.0 | 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 | Unchecked | 2 |
| 20222671 | 10.1021/jm901757t | MCF7 | 1 |
| 20222671 | 10.1021/jm901757t | T47D | 1 |
| 20222671 | 10.1021/jm901757t | ADMET | 1 |
| 20222671 | 10.1021/jm901757t | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 20222671 | 10.1021/jm901757t | K562 | 1 |
| 20222671 | 10.1021/jm901757t | Aldehyde dehydrogenase 1A1 | 1 |
Data from ChEMBL 36 via Core Engine