Compound Detail
CHEMBL5282470
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C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5282470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APOGLVUGPAVNAP-MHKQUMDASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
1.98
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-436 CHEMBL4296465 | IC50 | 5.52 | 5.52 | 3040.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.49 | 5.49 | 3210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-436 | IC50 | = | 3040.0 | nM | 5.52 | Anticancer activity against human MDA-MB-436 cells assessed as cell growth inhib... | 33650861 |
| MDA-MB-231 | IC50 | = | 3210.0 | nM | 5.49 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 33650861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-231 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-436 | 1 |
Data from ChEMBL 36 via Core Engine