Compound Detail
CHEMBL41701
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Basic Information
| ChEMBL ID | CHEMBL41701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAHWNOIFTROCTQ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
313.3
MW (Da)
5.02
ALogP
4
HBA
1
HBD
68.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ZR-75-1 CHEMBL614393 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| NCI-H647 CHEMBL614999 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ZR-75-1 | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against ZR-75-1 cell line using MTT assay (ER+,pgr+,mutant p... | 10780913 |
| MDA-MB-468 | IC50 | = | 40.0 | nM | 7.4 | Inhibitory activity against MDA-468 cell line using MTT assay (ER-, amplified EG... | 10780913 |
| SK-BR-3 | IC50 | = | 120.0 | nM | 6.92 | Inhibitory activity against SKBR-3 cell line using MTT assay (ER-amplified erB2,... | 10780913 |
| MCF7 | IC50 | = | 550.0 | nM | 6.26 | Inhibitory activity against MCF-7 wt cell line using MTT assay (ER+,pgR+,wildtyp... | 10780913 |
| NCI-H647 | IC50 | = | 950.0 | nM | 6.02 | Inhibitory activity against NCI-H647 cell line using MTT assay(mutant p53) | 10780913 |
| NCI-H226 | IC50 | = | 9500.0 | nM | 5.02 | Inhibitory activity against NCI-H358 cell line using MTT assay(mutant p53) | 10780913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10780913 | 10.1021/jm9909490 | NCI-H226 | 2 |
| 10780913 | 10.1021/jm9909490 | NCI-H647 | 1 |
| 10780913 | 10.1021/jm9909490 | A549 | 1 |
| 10780913 | 10.1021/jm9909490 | NCI-H358 | 1 |
| 10780913 | 10.1021/jm9909490 | NCI-H460 | 1 |
| 10780913 | 10.1021/jm9909490 | SK-BR-3 | 1 |
| 10780913 | 10.1021/jm9909490 | MCF7 | 1 |
| 10780913 | 10.1021/jm9909490 | MDA-MB-231 | 1 |
| 10780913 | 10.1021/jm9909490 | T47D | 1 |
| 10780913 | 10.1021/jm9909490 | ZR-75-1 | 1 |
| 10780913 | 10.1021/jm9909490 | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine