Compound Detail
CHEMBL5282476
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C/C(=C\[C@H]1C[C@@](O)([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC(=O)/C(=C\C(=O)c5ccccc5)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)C(=O)O1)CO
Basic Information
| ChEMBL ID | CHEMBL5282476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYDHMEOKHXQXHQ-WSIHRBDNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
5.15
ALogP
7
HBA
3
HBD
121.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 9400.0 | nM | 5.03 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth by C... | 36583957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36583957 | 10.1021/acs.jnatprod.2c00971 | HL-60 | 1 |
| 36583957 | 10.1021/acs.jnatprod.2c00971 | A549 | 1 |
Data from ChEMBL 36 via Core Engine