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Compound Detail

CHEMBL4643579

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COc1cc(C[C@@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643579
Phase Preclinical
Structure Type MOL
InChI Key NQWVSMVXKMHKTF-HOTGVXAUSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
2.99
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O6
MW 372.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.31

Activity Summary

IC50 3 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.2 5.045 6300.0 2
HL-60
CHEMBL383
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6300.0 nM 5.2 Cytotoxicity against Aedes albopictus NIAS-AeAl-2 cells assessed as reduction in... 32359854
HL-60 IC50 = 8500.0 nM 5.07 Cytotoxicity against human HL60 cells assessed as reduction in cell viability 32359854
Unchecked IC50 = 13000.0 nM 4.89 Cytotoxicity against Spodoptera frugiperda Sf9 cells assessed as reduction in ce... 32359854

Literature References

PubMed DOI Target Context # Activities
32359854 10.1016/j.bmcl.2020.127191 Unchecked 2
32359854 10.1016/j.bmcl.2020.127191 HL-60 1

Data from ChEMBL 36 via Core Engine