Compound Detail
CHEMBL520077
SAUCERNEOL D Enter ChEMBL ID:
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COc1ccc([C@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc5c(c4)OCO5)[C@H](C)[C@H]3C)cc2OC)cc1OC
Basic Information
| ChEMBL ID | CHEMBL520077 |
| Name | SAUCERNEOL D |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYTPMMJRDFCGKX-GJRFZWDISA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
6.03
ALogP
8
HBA
1
HBD
84.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.89
EC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human gammaherpesvirus 4 CHEMBL613124 | EC50 | 5.96 | 5.96 | 1090.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human gammaherpesvirus 4 | EC50 | = | 1090.0 | nM | 5.96 | Antiviral activity against EBV infected in human P3HR1 cells assessed as inhibit... | 24359277 |
| HT-29 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human HT29 cells by MTT assay | 18841903 |
| HepG2 | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human HEPG2 cells by MTT assay | 18841903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18841903 | 10.1021/np8002723 | HT-29 | 1 |
| 18841903 | 10.1021/np8002723 | HepG2 | 1 |
| 18841903 | 10.1021/np8002723 | MCF7 | 1 |
| 24359277 | 10.1021/np400757k | Unchecked | 1 |
| 24359277 | 10.1021/np400757k | ADMET | 1 |
| 24359277 | 10.1021/np400757k | Human gammaherpesvirus 4 | 1 |
Data from ChEMBL 36 via Core Engine