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Compound Detail

CHEMBL4525021

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CCc1ccc(-c2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4525021
Phase Preclinical
Structure Type MOL
InChI Key XGMLDLIQPBNBKI-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.33
ALogP
4
HBA
1
HBD
56.4
PSA (Ų)
0.73
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 C20H22N2O3
MW 338.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.59

Activity Summary

IC50 6 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SEM
CHEMBL4296493
 IC50 7.73 7.73 18.7 1
HL-60
CHEMBL383
 IC50 7.63 7.63 23.3 1
HeLa
CHEMBL399
 IC50 7.47 7.47 33.5 1
HT-29
CHEMBL384
 IC50 7.38 7.38 41.3 1
Tubulin
CHEMBL2094134
 IC50 6.28 6.28 520.0 1
MDA-MB-231
CHEMBL400
 IC50 5.49 5.49 3271.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SEM IC50 = 18.7 nM 7.73 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 31400707
HL-60 IC50 = 23.3 nM 7.63 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 31400707
HeLa IC50 = 33.5 nM 7.47 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 31400707
HT-29 IC50 = 41.3 nM 7.38 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 31400707
Tubulin IC50 = 520.0 nM 6.28 Inhibition of bovine brain tubulin assembly using GTP as substrate incubated for... 31400707
MDA-MB-231 IC50 = 3271.0 nM 5.49 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