Compound Detail
CHEMBL253177
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Basic Information
| ChEMBL ID | CHEMBL253177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWLPBNDKRVCDSN-CMDGGOBGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
4.20
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-20 CHEMBL613870 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-20 | IC50 | = | 3000.0 | nM | 5.52 | Antitumor activity against human BT20 cells by trypan blue exclusion assay | 18088089 |
| DU-145 | IC50 | = | 4000.0 | nM | 5.4 | Antitumor activity against AR-negative human DU145 cells by trypan blue exclusio... | 18088089 |
| DLD-1 | IC50 | = | 4000.0 | nM | 5.4 | Antitumor activity against human DLD1 cells by trypan blue exclusion assay | 18088089 |
| NON-PROTEIN TARGET | IC50 | = | 6000.0 | nM | 5.22 | Antitumor activity against human H157 cells by trypan blue exclusion assay | 18088089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18088089 | 10.1021/jm701077b | BT-20 | 1 |
| 18088089 | 10.1021/jm701077b | DU-145 | 1 |
| 18088089 | 10.1021/jm701077b | NON-PROTEIN TARGET | 1 |
| 18088089 | 10.1021/jm701077b | DLD-1 | 1 |
Data from ChEMBL 36 via Core Engine