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Compound Detail

CHEMBL595808

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COc1cc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595808
Phase Preclinical
Structure Type MOL
InChI Key BLCLZMXNVIYXEW-BQYQJAHWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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

First in Class Prodrug

Extended Properties

Molecular Formula C21H24O7
MW 388.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.17

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12000.0 1
L1210
CHEMBL386
 IC50 4.2 4.2 62500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 200.0 nM 6.7 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of tubulin assembly by Woods method 19837593
L1210 IC50 = 62500.0 nM 4.2 Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay 23524161

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 3
23524161 10.1016/j.ejmech.2013.02.037 L1210 1

Data from ChEMBL 36 via Core Engine