Compound Detail
CHEMBL3330032
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Basic Information
| ChEMBL ID | CHEMBL3330032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOBQOHQLQQZLGB-FLWNBWAVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
6.20
ALogP
4
HBA
2
HBD
67.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.3 | 4.21 | 50000.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.21 | 4.21 | 62300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 25164760 |
| MDA-MB-231 | IC50 | = | 62300.0 | nM | 4.21 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 25164760 |
| MCF7 | IC50 | = | 76000.0 | nM | 4.12 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 25164760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25164760 | 10.1016/j.ejmech.2014.08.050 | MDA-MB-231 | 3 |
| 25164760 | 10.1016/j.ejmech.2014.08.050 | MCF7 | 3 |
Data from ChEMBL 36 via Core Engine