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Compound Detail

CHEMBL4554434

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COc1ccc(-c2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554434
Phase Preclinical
Structure Type MOL
InChI Key YMQJSANMRWALKK-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.09
ALogP
5
HBA
1
HBD
65.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O4
MW 354.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.53

Activity Summary

IC50 6 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SEM
CHEMBL4296493
 IC50 7.76 7.76 17.2 1
HL-60
CHEMBL383
 IC50 7.75 7.75 17.7 1
HeLa
CHEMBL399
 IC50 7.48 7.48 32.9 1
HT-29
CHEMBL384
 IC50 7.43 7.43 37.3 1
Tubulin
CHEMBL2094134
 IC50 6.36 6.36 440.0 1
MDA-MB-231
CHEMBL400
 IC50 5.57 5.57 2680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SEM IC50 = 17.2 nM 7.76 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 31400707
HL-60 IC50 = 17.7 nM 7.75 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 31400707
HeLa IC50 = 32.9 nM 7.48 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 31400707
HT-29 IC50 = 37.3 nM 7.43 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 31400707
Tubulin IC50 = 440.0 nM 6.36 Inhibition of bovine brain tubulin assembly using GTP as substrate incubated for... 31400707
MDA-MB-231 IC50 = 2680.0 nM 5.57 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 31400707

Literature References

PubMed DOI Target Context # Activities
31400707 10.1016/j.ejmech.2019.111577 Tubulin 3
31400707 10.1016/j.ejmech.2019.111577 HeLa 1
31400707 10.1016/j.ejmech.2019.111577 HT-29 1
31400707 10.1016/j.ejmech.2019.111577 MCF7 1
31400707 10.1016/j.ejmech.2019.111577 MDA-MB-231 1
31400707 10.1016/j.ejmech.2019.111577 HL-60 1
31400707 10.1016/j.ejmech.2019.111577 SEM 1

Data from ChEMBL 36 via Core Engine