Compound Detail
CHEMBL518414
CALCEOLARIOSIDE B Enter ChEMBL ID:
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O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL518414 |
| Name | CALCEOLARIOSIDE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFKQVVDFNHDYNK-FOXCETOMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
0.13
ALogP
11
HBA
7
HBD
186.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C alpha type CHEMBL299 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 4.45 | 4.45 | 35300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C alpha type | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of human recombinant PKCalpha | 9834166 |
| Aromatase | IC50 | = | 35300.0 | nM | 4.45 | Inhibition of aromatase preincubated with 2.6 mM NADP+ for 10 mins before substr... | 21261296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9834166 | 10.1021/np980147s | Protein kinase C alpha type | 1 |
| 21261296 | 10.1021/np100373f | Aromatase | 1 |
| 21261296 | 10.1021/np100373f | RAW264.7 | 1 |
| 21261296 | 10.1021/np100373f | Prostaglandin G/H synthase 1 | 1 |
| 21261296 | 10.1021/np100373f | Prostaglandin G/H synthase 2 | 1 |
| 21261296 | 10.1021/np100373f | ADMET | 1 |
| 21261296 | 10.1021/np100373f | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine