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Compound Detail

CHEMBL495821

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COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495821
Phase Preclinical
Structure Type MOL
InChI Key DQMSOZCDDAULPH-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.91
ALogP
8
HBA
2
HBD
107.6
PSA (Ų)
0.70
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 C19H18O8
MW 374.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 1.32

Activity Summary

IC50 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.1 7.1 80.0 1
Unchecked
CHEMBL612545
 IC50 5.82 4.8067 1500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 80.0 nM 7.1 Cytotoxicity against human KB cells after 72 hrs by MTS assay 19457664
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of PMA-stimulated pro MMP9 production in human SRA 01/04 cells after ... 22047798
Unchecked IC50 = 29600.0 nM 4.53 Inhibition of TNFalpha-stimulated pro MMP9 production in human SRA 01/04 cells a... 22047798
Unchecked IC50 = 86000.0 nM 4.07 Inhibition of tubulin assembly 19457664

Literature References

PubMed DOI Target Context # Activities
22047798 10.1016/j.bmc.2011.10.001 Unchecked 4
19457664 10.1016/j.bmcl.2009.05.008 HL-60 2
19457664 10.1016/j.bmcl.2009.05.008 Unchecked 2
19457664 10.1016/j.bmcl.2009.05.008 KB 1
22047798 10.1016/j.bmc.2011.10.001 ADMET 1

Data from ChEMBL 36 via Core Engine