Compound Detail
CHEMBL3104953
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C=CCc1cc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3104953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFRZPRJLJSQUNP-CMJOXMDJSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
4.53
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.98
EC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Human gammaherpesvirus 4 CHEMBL613124 | EC50 | 4.67 | 4.67 | 21500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.55 | 4.29 | 28100.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 10400.0 | nM | 4.98 | Inhibition of LPS-induced NO production in mouse RAW264.7 cells incubated for 24... | 31642320 |
| Human gammaherpesvirus 4 | EC50 | = | 21500.0 | nM | 4.67 | Antiviral activity against EBV infected in human P3HR1 cells assessed as inhibit... | 24359277 |
| NON-PROTEIN TARGET | IC50 | = | 28100.0 | nM | 4.55 | Antiplatelet activity against New Zealand white rabbit platelets assessed as inh... | 24387347 |
| NON-PROTEIN TARGET | IC50 | = | 60300.0 | nM | 4.22 | Antiplatelet activity against New Zealand white rabbit platelets assessed as inh... | 24387347 |
| NON-PROTEIN TARGET | IC50 | = | 79400.0 | nM | 4.1 | Antiplatelet activity against New Zealand white rabbit platelets assessed as inh... | 24387347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24387347 | 10.1021/np400772h | NON-PROTEIN TARGET | 6 |
| 31642320 | 10.1021/acs.jnatprod.9b00520 | RAW264.7 | 2 |
| 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