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Compound Detail

CHEMBL497379

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COc1ccc(/C(=C(/C)O)c2ccc3ccccc3c2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497379
Phase Preclinical
Structure Type MOL
InChI Key JTYMXQSQVUJQDK-ZHZULCJRSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
5.20
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O4
MW 350.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.02

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.0 6.0 1000.0 2
A549
CHEMBL392
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1000.0 nM 6.0 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 18790642
HeLa IC50 = 1000.0 nM 6.0 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 18790642
A549 IC50 = 10000.0 nM 5.0 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 18790642

Literature References

PubMed DOI Target Context # Activities
18790642 10.1016/j.bmc.2008.08.040 Unchecked 2
18790642 10.1016/j.bmc.2008.08.040 HeLa 2
18790642 10.1016/j.bmc.2008.08.040 A549 1

Data from ChEMBL 36 via Core Engine