Compound Detail
CHEMBL5277941
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C=C1[C@H]2[C@@H](/C(=C/C)C(=O)[C@H]2CC(=O)C(C)CC)[C@H](C(C)C)N[C@H]1CC(=O)/C=C(\C)CC
Basic Information
| ChEMBL ID | CHEMBL5277941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWBCWKRXZOVGMP-RFHUCXONSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
427.6
MW (Da)
5.24
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 5000.0 | nM | 5.3 | 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 |
Data from ChEMBL 36 via Core Engine