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Compound Detail

CHEMBL4440494

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COc1ccc(-c2n[nH]cc2-c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440494
Phase Preclinical
Structure Type MOL
InChI Key XDEMMZMSHRWEAU-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.78
ALogP
5
HBA
1
HBD
65.6
PSA (Ų)
0.74
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 C19H20N2O4
MW 340.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

IC50 10 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SEM
CHEMBL4296493
 IC50 9.4 9.4 0.4 1
HT-29
CHEMBL384
 IC50 9.1 9.1 0.8 1
MDA-MB-231
CHEMBL400
 IC50 9.05 9.05 0.9 1
HeLa
CHEMBL399
 IC50 8.72 8.72 1.9 1
HL-60
CHEMBL383
 IC50 8.68 8.68 2.1 1
MCF7
CHEMBL387
 IC50 8.59 8.59 2.6 1
KB
CHEMBL398
 IC50 7.6 7.6 25.0 1
HT-1080
CHEMBL614580
 IC50 7.58 7.58 26.0 1
SGC-7901
CHEMBL614909
 IC50 7.36 7.36 44.0 1
Tubulin
CHEMBL2094134
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SEM IC50 = 0.4 nM 9.4 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 31400707
HT-29 IC50 = 0.8 nM 9.1 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 31400707
MDA-MB-231 IC50 = 0.9 nM 9.05 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 31400707
HeLa IC50 = 1.9 nM 8.72 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 31400707
HL-60 IC50 = 2.1 nM 8.68 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 31400707
MCF7 IC50 = 2.6 nM 8.59 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 31400707
KB IC50 = 25.0 nM 7.6 Antiproliferative activity against human KB cells measured after 72 hrs by MTT a... 30901597
HT-1080 IC50 = 26.0 nM 7.58 Antiproliferative activity against human HT1080 cells measured after 72 hrs by M... 30901597
SGC-7901 IC50 = 44.0 nM 7.36 Antiproliferative activity against human SGC7901 cells measured after 72 hrs by ... 30901597
Tubulin IC50 = 340.0 nM 6.47 Inhibition of bovine brain tubulin assembly using GTP as substrate incubated for... 31400707

Literature References

PubMed DOI Target Context # Activities
31400707 10.1016/j.ejmech.2019.111577 Tubulin 4
30901597 10.1016/j.ejmech.2019.02.049 SGC-7901 1
30901597 10.1016/j.ejmech.2019.02.049 KB 1
30901597 10.1016/j.ejmech.2019.02.049 HT-1080 1
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