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Compound Detail

CHEMBL4473254

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CCOc1ccc(-c2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473254
Phase Preclinical
Structure Type MOL
InChI Key ILOAKJUXOPHNSC-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.17
ALogP
5
HBA
1
HBD
65.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
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 -0.69

Activity Summary

IC50 10 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 10.3 10.3 0.1 1
SEM
CHEMBL4296493
 IC50 9.7 9.7 0.2 1
HT-29
CHEMBL384
 IC50 9.52 9.52 0.3 1
MCF7
CHEMBL387
 IC50 8.82 8.82 1.5 1
HL-60
CHEMBL383
 IC50 8.49 8.49 3.2 1
MDA-MB-231
CHEMBL400
 IC50 8.35 8.35 4.5 1
HT-1080
CHEMBL614580
 IC50 7.77 7.77 17.0 1
SGC-7901
CHEMBL614909
 IC50 7.52 7.52 30.0 1
KB
CHEMBL398
 IC50 7.46 7.46 35.0 1
Tubulin
CHEMBL2094134
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.05 nM 10.3 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 31400707
SEM IC50 = 0.2 nM 9.7 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 31400707
HT-29 IC50 = 0.3 nM 9.52 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 31400707
MCF7 IC50 = 1.5 nM 8.82 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 31400707
HL-60 IC50 = 3.2 nM 8.49 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 31400707
MDA-MB-231 IC50 = 4.5 nM 8.35 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 31400707
HT-1080 IC50 = 17.0 nM 7.77 Antiproliferative activity against human HT1080 cells measured after 72 hrs by M... 30901597
SGC-7901 IC50 = 30.0 nM 7.52 Antiproliferative activity against human SGC7901 cells measured after 72 hrs by ... 30901597
KB IC50 = 35.0 nM 7.46 Antiproliferative activity against human KB cells measured after 72 hrs by MTT a... 30901597
Tubulin IC50 = 360.0 nM 6.44 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 MDA-MB-231 14
31400707 10.1016/j.ejmech.2019.111577 Tubulin 4
31400707 10.1016/j.ejmech.2019.111577 PBL 2
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 HL-60 1
31400707 10.1016/j.ejmech.2019.111577 SEM 1
31400707 10.1016/j.ejmech.2019.111577 Astrocyte 1
31400707 10.1016/j.ejmech.2019.111577 CCRF-CEM 1
31400707 10.1016/j.ejmech.2019.111577 Unchecked 1

Data from ChEMBL 36 via Core Engine