Compound Detail
CHEMBL594568
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Basic Information
| ChEMBL ID | CHEMBL594568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIKLWYPNJDWKNL-DQSYDGHTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
314.5
MW (Da)
5.28
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.80
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 5.44 | 5.44 | 3630.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.89 | 12770.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.32 | 4.32 | 48060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 3630.0 | nM | 5.44 | Antiangiogenic activity against HUVECs by Brdu incorporation assay | 19762246 |
| PC-3 | IC50 | = | 8700.0 | nM | 5.06 | Antiproliferative activity against human PC3 cells by Brdu incorporation assay | 19762246 |
| NON-PROTEIN TARGET | IC50 | = | 12770.0 | nM | 4.89 | Antiproliferative activity against human U87MG cells by Brdu incorporation assay | 19762246 |
| MDA-MB-435 | IC50 | = | 48060.0 | nM | 4.32 | Antiproliferative activity against human MDA-MB-435 cells by Brdu incorporation ... | 19762246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19762246 | 10.1016/j.bmc.2009.08.038 | Liver microsomes | 3 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | HUVEC | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | MCF7 | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | PC-3 | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | NON-PROTEIN TARGET | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine