Compound Detail
CHEMBL476496
MILITARINONE B Enter ChEMBL ID:
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CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL476496 |
| Name | MILITARINONE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBZJQQUISHXMFL-YNFQZBBQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
5.77
ALogP
4
HBA
3
HBD
90.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
| Streptococcus pneumoniae CHEMBL347 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Candida albicans CHEMBL366 | IC50 | 4.36 | 4.36 | 43400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 2110.0 | nM | 5.68 | Antibacterial activity against Staphylococcus aureus CGMCC 1.24465 after 24 hrs | 21158423 |
| Streptococcus pneumoniae | IC50 | = | 2600.0 | nM | 5.58 | Antibacterial activity against Streptococcus pneumoniae CGMCC 1.1692 after 24 hr... | 21158423 |
| Candida albicans | IC50 | = | 43400.0 | nM | 4.36 | Antifungal activity against Candida albicans CGMCC 2.2086 after 24 hrs | 21158423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12662096 | 10.1021/np020430y | PC-12 | 3 |
| 21158423 | 10.1021/np100568w | A549 | 1 |
| 21158423 | 10.1021/np100568w | Staphylococcus aureus | 1 |
| 21158423 | 10.1021/np100568w | Streptococcus pneumoniae | 1 |
| 21158423 | 10.1021/np100568w | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine