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Compound Detail

CHEMBL525378

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COc1cc(C(c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@@H]2CO)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL525378
Phase Preclinical
Structure Type MOL
InChI Key IOLQZNZXIUEYRV-ZIAGYGMSSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
2.07
ALogP
9
HBA
1
HBD
101.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H22O9
MW 430.41
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.32

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.89 4.89 12800.0 1
HepG2
CHEMBL395
 IC50 4.01 4.01 97800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 12800.0 nM 4.89 Cytotoxicity against human WI38 cells 16724842
HepG2 IC50 = 97800.0 nM 4.01 Cytotoxicity against human HepG2 cells 16724842

Literature References

PubMed DOI Target Context # Activities
16724842 10.1021/np0600447 Unchecked 6
16724842 10.1021/np0600447 A549 2
16724842 10.1021/np0600447 ADMET 1
16724842 10.1021/np0600447 WI-38 VA13 1
16724842 10.1021/np0600447 HepG2 1

Data from ChEMBL 36 via Core Engine