Compound Detail
CHEMBL517098
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Basic Information
| ChEMBL ID | CHEMBL517098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVEYCXZZSZYVNG-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
3.94
ALogP
7
HBA
0
HBD
81.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| PPC-1 CHEMBL1626502 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 15.0 | nM | 7.82 | Cytotoxicity against human LNCAP cells after 48 hrs by SRB assay | 19243174 |
| PPC-1 | IC50 | = | 19.0 | nM | 7.72 | Cytotoxicity against human PPC1 cells after 48 hrs by SRB assay | 19243174 |
| PC-3 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human PC3 cells after 48 hrs by SRB assay | 19243174 |
| NON-PROTEIN TARGET | IC50 | = | 53.0 | nM | 7.28 | Cytotoxicity against mouse B16-F1 cells after 48 hrs by SRB assay | 19243174 |
| DU-145 | IC50 | = | 52.0 | nM | 7.28 | Cytotoxicity against human DU145 cells after 48 hrs by SRB assay | 19243174 |
| A-375 | IC50 | = | 59.0 | nM | 7.23 | Cytotoxicity against human A375 cells after 48 hrs by SRB assay | 19243174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19243174 | 10.1021/jm801449a | NON-PROTEIN TARGET | 1 |
| 19243174 | 10.1021/jm801449a | A-375 | 1 |
| 19243174 | 10.1021/jm801449a | DU-145 | 1 |
| 19243174 | 10.1021/jm801449a | PC-3 | 1 |
| 19243174 | 10.1021/jm801449a | LNCaP | 1 |
| 19243174 | 10.1021/jm801449a | PPC-1 | 1 |
Data from ChEMBL 36 via Core Engine