Compound Detail
CHEMBL5594363
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C=C1C(=O)O[C@H]2[C@H]1C(COC(=O)/C=C/c1ccc(OCc3ccc(-c4cc(=S)ss4)cc3)cc1)C/C=C\CC[C@@]1(C)O[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL5594363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWGRJBZYPMFOFV-PDGOCLRSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
646.9
MW (Da)
8.34
ALogP
9
HBA
0
HBD
74.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.21 | 5.21 | 6110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 6110.0 | nM | 5.21 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38104376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38104376 | 10.1016/j.ejmech.2023.116024 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine