Compound Detail
CHEMBL253599
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Basic Information
| ChEMBL ID | CHEMBL253599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STRQCUODLAVABZ-CMDGGOBGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
3.17
ALogP
6
HBA
0
HBD
85.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| BT-20 CHEMBL613870 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 7500.0 | nM | 5.12 | Antitumor activity against AR-negative human DU145 cells by trypan blue exclusio... | 18088089 |
| BT-20 | IC50 | = | 12500.0 | nM | 4.9 | Antitumor activity against human BT20 cells by trypan blue exclusion assay | 18088089 |
| NON-PROTEIN TARGET | IC50 | = | 15000.0 | nM | 4.82 | Antitumor activity against human H157 cells by trypan blue exclusion assay | 18088089 |
| DLD-1 | IC50 | = | 20000.0 | nM | 4.7 | Antitumor activity against human DLD1 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