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Compound Detail

CHEMBL63962

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COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63962
Phase Preclinical
Structure Type MOL
InChI Key OCTZTNYFALPGHW-LSDHHAIUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.70
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.83
QED
0
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 C20H20O6
MW 356.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.41

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GLC4 cell line
CHEMBL612707
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GLC4 cell line IC50 = 6500.0 nM 5.19 Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using ... 7783142

Literature References

PubMed DOI Target Context # Activities
25941553 10.1021/acsmedchemlett.5b00007 L6 3
7783142 10.1021/jm00012a010 GLC4 cell line 2
18570470 10.1021/np800041t Ileum 2

Data from ChEMBL 36 via Core Engine