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Compound Detail

CHEMBL2335481

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COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335481
Phase Preclinical
Structure Type MOL
InChI Key MZCVWDYOKBENCN-BQYQJAHWSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.63
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O7
MW 388.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.25

Activity Summary

IC50 6 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.62 4.62 23800.0 1
HeLa
CHEMBL399
 IC50 4.39 4.39 40500.0 1
A549
CHEMBL392
 IC50 4.35 4.35 45100.0 1
MCF7
CHEMBL387
 IC50 4.29 4.29 51360.0 1
SW982
CHEMBL2366238
 IC50 4.02 4.02 96470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 23800.0 nM 4.62 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 25629304
HeLa IC50 = 40500.0 nM 4.39 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 25629304
A549 IC50 = 45100.0 nM 4.35 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 25629304
MCF7 IC50 = 51360.0 nM 4.29 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23395966
SW982 IC50 = 96470.0 nM 4.02 Cytotoxicity against human SW982 cells assessed as growth inhibition after 72 hr... 23395966

Literature References

PubMed DOI Target Context # Activities
30237123 10.1016/j.ejmech.2018.09.033 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
23395966 10.1016/j.ejmech.2013.01.018 NON-PROTEIN TARGET 1
23395966 10.1016/j.ejmech.2013.01.018 No relevant target 1
23395966 10.1016/j.ejmech.2013.01.018 Radical scavenging activity 1
23395966 10.1016/j.ejmech.2013.01.018 MCF7 1
23395966 10.1016/j.ejmech.2013.01.018 SW982 1
23395966 10.1016/j.ejmech.2013.01.018 HeLa 1
25629304 10.1021/jm5016507 HeLa 1
25629304 10.1021/jm5016507 A549 1
25629304 10.1021/jm5016507 HepG2 1
26204510 10.1016/j.ejmech.2015.06.029 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine