Compound Detail

CHEMBL4536674

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COc1cccc(Nc2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3sccc3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4536674
Phase	Preclinical
Structure Type	MOL
InChI Key	RZAJKPQXYQVZLX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.5

MW (Da)

4.70

ALogP

HBA

HBD

91.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.96	6.96	110.6	1
A549 CHEMBL392	IC50	6.91	6.91	123.4	1
HL-60 CHEMBL383	IC50	6.59	6.59	254.2	1
MCF7 CHEMBL387	IC50	6.53	6.53	296.9	1
HeLa CHEMBL399	IC50	6.49	6.49	323.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	110.6	nM	6.96	Antiproliferative activity against human HCT116 cells incubated for 48 hrs by MT...	31541870
A549	IC50	=	123.4	nM	6.91	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTS ...	31541870
HL-60	IC50	=	254.2	nM	6.59	Antiproliferative activity against human HL60 cells incubated for 48 hrs by MTS ...	31541870
MCF7	IC50	=	296.9	nM	6.53	Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTS ...	31541870
HeLa	IC50	=	323.3	nM	6.49	Antiproliferative activity against human HeLa 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