Compound Detail
CHEMBL5176212
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C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@@H]3C(C)(C)[C@]13OC(=O)[C@@H](C)CC)[C@@H]1O[C@]1(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL5176212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQRXHQKYYQZYIR-BKGWCUPOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
825.1
MW (Da)
7.59
ALogP
11
HBA
3
HBD
169.2
PSA (Ų)
0.03
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 124.0 | nM | 6.91 | Cytotoxicity against PKC sensitive human K562 cells assessed as inhibition of ce... | 35973043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35973043 | 10.1021/acs.jnatprod.2c00226 | Neutrophil | 1 |
| 35973043 | 10.1021/acs.jnatprod.2c00226 | K562 | 1 |
Data from ChEMBL 36 via Core Engine