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Compound Detail

CHEMBL2235106

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COc1ccc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2235106
Phase Preclinical
Structure Type MOL
InChI Key ZUSOWNWAJGDSHC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
3.62
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14O6
MW 350.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.93

Activity Summary

IC50 2 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.45 4.45 35600.0 1
HEK293
CHEMBL614818
 IC50 4.14 4.14 72800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 35600.0 nM 4.45 Cytotoxicity against Homo sapiens (human) A549 cells after 72 hr by MTT assay -
HEK293 IC50 = 72800.0 nM 4.14 Cytotoxicity against Homo sapiens (human) HEK293 cells after 72 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9937-1 HEK293 1
- 10.1007/s00044-011-9937-1 KB 1
- 10.1007/s00044-011-9937-1 SW480 1
- 10.1007/s00044-011-9937-1 A549 1

Data from ChEMBL 36 via Core Engine