Compound Detail
CHEMBL1813183
XYLARENONE C Enter ChEMBL ID:
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C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(C)CC(C)CC(C)CC)CC[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL1813183 |
| Name | XYLARENONE C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVLZBOJHINAXHY-VAXWEKKDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
4.63
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.54 | 6.54 | 288.0 | 1 |
| Proprotein convertase subtilisin/kexin type 7 CHEMBL2232 | IC50 | 6.33 | 6.33 | 462.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.21 | 5.21 | 6130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 288.0 | nM | 6.54 | Inhibition of pepsin from porcine gastric mucosa using Arg-Glu-(EDANS)- Ser-Gln-... | 21510613 |
| Proprotein convertase subtilisin/kexin type 7 | IC50 | = | 462.0 | nM | 6.33 | Inhibition of recombinant type 8 subtilisin using Arg-Glu-(EDANS)- Ser-Gln-Asn-T... | 21510613 |
| NON-PROTEIN TARGET | IC50 | = | 6130.0 | nM | 5.21 | Antioxidant activity in human neutrophils assessed as inhibition of oxidative bu... | 24588269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24588269 | 10.1021/np400825s | NON-PROTEIN TARGET | 5 |
| 21510613 | 10.1021/np1005983 | Unchecked | 1 |
| 21510613 | 10.1021/np1005983 | Proprotein convertase subtilisin/kexin type 7 | 1 |
| 24588269 | 10.1021/np400825s | Myeloperoxidase | 1 |
| 24588269 | 10.1021/np400825s | ADMET | 1 |
Data from ChEMBL 36 via Core Engine