Compound Detail
CHEMBL4064932
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COc1ccc(SC2=CC(=O)C(=O)c3c(-c4ccccc4)cn(S(=O)(=O)c4ccccc4)c32)cc1
Basic Information
| ChEMBL ID | CHEMBL4064932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAGBOYWVWMYYMC-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
5.30
ALogP
7
HBA
0
HBD
82.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.87
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ELAV-like protein 1 CHEMBL1250379 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.87 | 4.87 | 13620.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.84 | 4.84 | 14310.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.63 | 4.63 | 23490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ELAV-like protein 1 | Ki | = | 15.0 | nM | 7.82 | Binding affinity to human full length recombinant His-tagged HuR expressed in Es... | 29313684 |
| PANC-1 | IC50 | = | 13620.0 | nM | 4.87 | Cytotoxicity against human PANC1 cells assessed as decrease in cell viability af... | 29313684 |
| MDA-MB-231 | IC50 | = | 14310.0 | nM | 4.84 | Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell viabili... | 29313684 |
| MCF7 | IC50 | = | 23490.0 | nM | 4.63 | Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... | 29313684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29313684 | 10.1021/acs.jmedchem.7b01176 | ELAV-like protein 1 | 1 |
| 29313684 | 10.1021/acs.jmedchem.7b01176 | MCF7 | 1 |
| 29313684 | 10.1021/acs.jmedchem.7b01176 | MDA-MB-231 | 1 |
| 29313684 | 10.1021/acs.jmedchem.7b01176 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine