Compound Detail
CHEMBL595220
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Basic Information
| ChEMBL ID | CHEMBL595220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIEHXOJYZLKSKT-SANMLTNESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
508.7
MW (Da)
4.91
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.18 | 5.18 | 6530.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.76 | 4.76 | 17450.0 | 1 |
| Ishikawa CHEMBL614649 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 6530.0 | nM | 5.18 | Cytotoxicity against human MCF7 cells after 18 hrs by MTT assay | 19932024 |
| MDA-MB-231 | IC50 | = | 17450.0 | nM | 4.76 | Cytotoxicity against human MDA-MB-231 cells after 18 hrs by MTT assay | 19932024 |
| Ishikawa | IC50 | = | 22600.0 | nM | 4.65 | Cytotoxicity against human Ishikawa cells after 18 hrs by MTT assay | 19932024 |
| DU-145 | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human DU145 cells after 18 hrs by MTT assay | 19932024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19932024 | 10.1016/j.bmcl.2009.10.115 | MCF7 | 4 |
| 19932024 | 10.1016/j.bmcl.2009.10.115 | MDA-MB-231 | 1 |
| 19932024 | 10.1016/j.bmcl.2009.10.115 | Ishikawa | 1 |
| 19932024 | 10.1016/j.bmcl.2009.10.115 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine