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Compound Detail

CHEMBL4064421

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CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3O)C=CC(C)(C)O4)c(=O)c2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064421
Phase Preclinical
Structure Type MOL
InChI Key QQUXNFZAFOMGTQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.27
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H24O6
MW 420.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 2.55

Activity Summary

IC50 3 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 5.17 5.17 6720.0 1
HepG2
CHEMBL395
 IC50 5.15 5.15 7070.0 1
MCF7
CHEMBL387
 IC50 5.07 5.07 8580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 6720.0 nM 5.17 Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... 28522265
HepG2 IC50 = 7070.0 nM 5.15 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28522265
MCF7 IC50 = 8580.0 nM 5.07 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28522265

Literature References

PubMed DOI Target Context # Activities
28522265 10.1016/j.bmc.2017.05.009 MCF7 2
28522265 10.1016/j.bmc.2017.05.009 SW480 2
28522265 10.1016/j.bmc.2017.05.009 HepG2 2
28522265 10.1016/j.bmc.2017.05.009 L02 1
28522265 10.1016/j.bmc.2017.05.009 HEK-293T 1
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 Unchecked 1
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 Mushroom tyrosinase 1
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 1

Data from ChEMBL 36 via Core Engine