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Compound Detail

CHEMBL595815

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COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595815
Phase Preclinical
Structure Type MOL
InChI Key LUGJWTLKPPWJAI-VQHVLOKHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
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 0.32

Activity Summary

IC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 1
A549
CHEMBL392
 IC50 4.35 4.35 44300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 300.0 nM 6.52 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of tubulin assembly by Woods method 19837593
A549 IC50 = 44300.0 nM 4.35 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 25629304

Literature References

PubMed DOI Target Context # Activities
19837593 10.1016/j.bmc.2009.09.039 K562 4
19837593 10.1016/j.bmc.2009.09.039 Unchecked 2
25629304 10.1021/jm5016507 HeLa 1
25629304 10.1021/jm5016507 A549 1
25629304 10.1021/jm5016507 HepG2 1

Data from ChEMBL 36 via Core Engine