Compound Detail
CHEMBL224530
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CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
Basic Information
| ChEMBL ID | CHEMBL224530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCNULJNZQBUQFV-KRWDZBQOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
519.0
MW (Da)
5.40
ALogP
7
HBA
3
HBD
117.9
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6200.0 | nM | 5.21 | Antiproliferative activity against ID8 cells | 17123821 |
| MCF7 | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against MCF7 cells | 17123821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17123821 | 10.1016/j.bmc.2006.10.063 | NON-PROTEIN TARGET | 1 |
| 17123821 | 10.1016/j.bmc.2006.10.063 | MCF7 | 1 |
| 17123821 | 10.1016/j.bmc.2006.10.063 | Cyclin-dependent kinase 2/cyclin A | 1 |
Data from ChEMBL 36 via Core Engine