Compound Detail
CHEMBL89859
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Basic Information
| ChEMBL ID | CHEMBL89859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKWPPKHRDBNNCX-HEHNFIMWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
7.29
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 2000.0 | nM | 5.7 | Ability to inhibit the growth of MDA-MB-231 cell line | 11551767 |
| MCF7 | IC50 | = | 4600.0 | nM | 5.34 | Ability to inhibit the growth of MCF-7 cell line | 11551767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11551767 | 10.1016/s0960-894x(01)00525-x | Thioredoxin reductase | 1 |
| 11551767 | 10.1016/s0960-894x(01)00525-x | Unchecked | 1 |
| 11551767 | 10.1016/s0960-894x(01)00525-x | MDA-MB-231 | 1 |
| 11551767 | 10.1016/s0960-894x(01)00525-x | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine