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Compound Detail

CHEMBL225260

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COc1cc(C(c2cc(OC)c(OC)c(OC)c2)C2COC(=O)C2C)cc(O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225260
Phase Preclinical
Structure Type MOL
InChI Key AEHBVQHJSNELOD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.38
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
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 1.34

Activity Summary

EC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.56 4.56 27300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 27300.0 nM 4.56 Antiviral activity against on HIV1 3b infected C8166 cells assessed as syncytial... 17291043

Literature References

PubMed DOI Target Context # Activities
17291043 10.1021/np0605236 Human immunodeficiency virus 1 1
17291043 10.1021/np0605236 C8166 1
17291043 10.1021/np0605236 Unchecked 1

Data from ChEMBL 36 via Core Engine