Compound Detail

CHEMBL4531200

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COc1cc(Nc2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3sccc3n2)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4531200
Phase	Preclinical
Structure Type	MOL
InChI Key	ODERMELXHAPBNH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.5

MW (Da)

4.71

ALogP

HBA

HBD

101.0

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.5	6.5	316.1	1
HCT-116 CHEMBL394	IC50	6.08	6.08	831.1	1
HeLa CHEMBL399	IC50	5.91	5.91	1244.0	1
A549 CHEMBL392	IC50	5.87	5.87	1352.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	316.1	nM	6.5	Antiproliferative activity against human HL60 cells incubated for 48 hrs by MTS ...	31541870
HCT-116	IC50	=	831.1	nM	6.08	Antiproliferative activity against human HCT116 cells incubated for 48 hrs by MT...	31541870
HeLa	IC50	=	1244.0	nM	5.91	Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTS ...	31541870
A549	IC50	=	1352.0	nM	5.87	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTS ...	31541870

PubMed	DOI	Target Context	# Activities
31541870	10.1016/j.ejmech.2019.111679	HL-60	1
31541870	10.1016/j.ejmech.2019.111679	HCT-116	1
31541870	10.1016/j.ejmech.2019.111679	A549	1
31541870	10.1016/j.ejmech.2019.111679	MCF7	1
31541870	10.1016/j.ejmech.2019.111679	HeLa	1

Data from ChEMBL 36 via Core Engine