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Compound Detail

CHEMBL3105550

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COc1cc(C(=O)[C@@H](C)Oc2c(OC)cc(/C=C/CO)cc2OC)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105550
Phase Preclinical
Structure Type MOL
InChI Key SECJGGUDGJJKDQ-HSBSLETESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.39
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H28O8
MW 432.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.56

Activity Summary

EC50 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human gammaherpesvirus 4
CHEMBL613124
 EC50 4.1 4.1 80100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human gammaherpesvirus 4 EC50 = 80100.0 nM 4.1 Antiviral activity against EBV infected in human P3HR1 cells assessed as inhibit... 24359277

Literature References

PubMed DOI Target Context # Activities
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