Compound Detail
CHEMBL5414463
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C[C@@H]1C[C@@H]2[C@H](O)[C@H](O)[C@H](C)[C@](O)(/C=C/C=C/C(=O)O)[C@H]2[C@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL5414463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAXMPIYZDKZMMN-IIAXHJMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
1.58
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 15200.0 | nM | 4.82 | Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells transfect... | 36726314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36726314 | 10.1021/acs.jnatprod.2c00865 | Klebsiella pneumoniae | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | Unchecked | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | Candida albicans | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | Staphylococcus aureus | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | Colletotrichum gloeosporioides | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | Pyricularia grisea | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | Sclerotinia sclerotiorum | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | LNCaP | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | CWR22R | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | PC-3 | 1 |
| 36726314 | 10.1021/acs.jnatprod.2c00865 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine