Compound Detail
CHEMBL5428463
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C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCC(=O)OCCOc3ccc(-c4cc(=S)ss4)cc3)C[C@H]2[C@H](OC(=O)CCC(=O)OCCOc2ccc(-c3cc(=S)ss3)cc2)/C=C/C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5428463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZHNCVQLNVZFEN-FYVOLEFTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
985.3
MW (Da)
10.91
ALogP
18
HBA
0
HBD
150.0
PSA (Ų)
0.02
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.25 | 5.25 | 5680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 5680.0 | nM | 5.25 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 37329677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37329677 | 10.1016/j.bmc.2023.117380 | A549 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | DU-145 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | A-375 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | HeLa | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | HepG2 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | MDA-MB-231 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | L02 | 1 |
Data from ChEMBL 36 via Core Engine