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Compound Detail

CHEMBL483550

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COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483550
Phase Preclinical
Structure Type MOL
InChI Key MQFSCAHSIUPLSB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.42
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H18O5
MW 314.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.00

Activity Summary

IC50 2 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H187
CHEMBL2366276
 IC50 4.6 4.6 25100.0 1
KB
CHEMBL398
 IC50 4.1 4.1 78800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H187 IC50 = 25100.0 nM 4.6 Cytotoxicity against human NCI-H187 cells after 5 days by Resazurin Microplate A... 20362442
KB IC50 = 78800.0 nM 4.1 Cytotoxicity against human KB cells after 3 days by Resazurin Microplate Assay 20362442

Literature References

PubMed DOI Target Context # Activities
19307119 10.1016/j.bmcl.2009.03.017 HEK293 1
20362442 10.1016/j.bmcl.2010.03.054 KB 1
20362442 10.1016/j.bmcl.2010.03.054 NCI-H187 1

Data from ChEMBL 36 via Core Engine