Compound Detail
CHEMBL593789
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Basic Information
| ChEMBL ID | CHEMBL593789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZHNTBOWRLWTGQ-SSTWWWIQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.58
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.01 | 5.01 | 9770.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.87 | 4.87 | 13370.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.86 | 4.86 | 13820.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.72 | 4.72 | 19010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 9770.0 | nM | 5.01 | Antiproliferative activity against human MDA-MB-435 cells by Brdu incorporation ... | 19762246 |
| HUVEC | IC50 | = | 13370.0 | nM | 4.87 | Antiangiogenic activity against HUVECs by Brdu incorporation assay | 19762246 |
| PC-3 | IC50 | = | 13820.0 | nM | 4.86 | Antiproliferative activity against human PC3 cells by Brdu incorporation assay | 19762246 |
| NON-PROTEIN TARGET | IC50 | = | 19010.0 | nM | 4.72 | Antiproliferative activity against human U87MG cells by Brdu incorporation assay | 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 | MCF7 | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | MDA-MB-435 | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | NON-PROTEIN TARGET | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | HUVEC | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | PC-3 | 1 |
| 20225862 | 10.1021/jm9018806 | DU-145 | 1 |
| 20225862 | 10.1021/jm9018806 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine