Compound Detail
CHEMBL5596972
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COC1=CC2[C@@H]3Cc4c(Br)cc(OC)c(OC(=O)CCCCC(CCSCc5ccccc5)SCc5ccccc5)c4[C@]2(CCN3C)CC1=O
Basic Information
| ChEMBL ID | CHEMBL5596972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCWNWGSTFRBKMV-YKXHBURDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
778.9
MW (Da)
9.17
ALogP
8
HBA
0
HBD
65.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.76 | 4.76 | 17420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 17420.0 | nM | 4.76 | Antiproliferative activity against human K562 cells by CCK8 assay | 37939862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37939862 | 10.1016/j.bmcl.2023.129545 | HepG2 | 1 |
| 37939862 | 10.1016/j.bmcl.2023.129545 | K562 | 1 |
| 37939862 | 10.1016/j.bmcl.2023.129545 | MCF7 | 1 |
| 37939862 | 10.1016/j.bmcl.2023.129545 | MDA-MB-231 | 1 |
| 37939862 | 10.1016/j.bmcl.2023.129545 | A549 | 1 |
| 37939862 | 10.1016/j.bmcl.2023.129545 | PANC-1 | 1 |
| 37939862 | 10.1016/j.bmcl.2023.129545 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine