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Compound Detail

CHEMBL3184888

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COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3184888
Phase Preclinical
Structure Type MOL
InChI Key VJJPUSNTGOMMGY-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

588.6
MW (Da)
1.34
ALogP
13
HBA
3
HBD
160.8
PSA (Ų)
0.43
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H32O13
MW 588.56
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 1.89

Activity Summary

IC50 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.485 109.1 2
L02
CHEMBL4296457
 IC50 5.46 5.46 3500.0 1
A549
CHEMBL392
 IC50 5.03 5.03 9400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 109.1 nM 6.96 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Unchecked IC50 = 966.6 nM 6.01 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture nuclear area decrease (vi... -
L02 IC50 = 3500.0 nM 5.46 Cytotoxicity against human L02 cells assessed as reduction in cell viability 38107169
A549 IC50 = 9400.0 nM 5.03 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38107169

Literature References

PubMed DOI Target Context # Activities
38107169 10.1039/d3md00403a A549 1
38107169 10.1039/d3md00403a L02 1
38107169 10.1039/d3md00403a ADMET 1

Data from ChEMBL 36 via Core Engine