Compound Detail
CHEMBL471390
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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL471390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQXXTTFZQSPXBR-MGNXDGSBSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
3.06
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| P388 CHEMBL389 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Vesicular stomatitis virus CHEMBL613739 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against mouse P388 cells | 7673931 |
| A549 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human A549 cells | 7673931 |
| HT-29 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human HT-29 cells | 7673931 |
| Human alphaherpesvirus 1 | IC50 | = | 460.0 | nM | 6.34 | Antiviral activity against HSV1 infected in monkey CV-1 cells assessed as inhibi... | 9834179 |
| Vesicular stomatitis virus | IC50 | = | 930.0 | nM | 6.03 | Antiviral activity against VSV infected in BHK cells assessed as inhibition of p... | 9834179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9834179 | 10.1021/np980136z | Human alphaherpesvirus 1 | 1 |
| 9834179 | 10.1021/np980136z | Vesicular stomatitis virus | 1 |
| 7673931 | 10.1021/np50120a008 | P388 | 1 |
| 7673931 | 10.1021/np50120a008 | A549 | 1 |
| 7673931 | 10.1021/np50120a008 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine