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Compound Detail

CHEMBL3105534

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C=CCc1cc(OC)c(O[C@H](C)[C@H](O)c2cc(OC)c3c(c2)OCO3)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105534
Phase Preclinical
Structure Type MOL
InChI Key BKBJBGBNWACESC-XCLFUZPHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.67
ALogP
7
HBA
1
HBD
75.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H26O7
MW 402.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.12

Activity Summary

EC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human gammaherpesvirus 4
CHEMBL613124
 EC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human gammaherpesvirus 4 EC50 = 12800.0 nM 4.89 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