Compound Detail

CHEMBL4436106

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COc1ccccc1Nc1nc(C(=O)c2cc(OC)c(OC)c(OC)c2)c2sccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4436106
Phase	Preclinical
Structure Type	MOL
InChI Key	JJCQUWIGHVISAM-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 6.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.69	6.69	204.9	1
HL-60 CHEMBL383	IC50	6.47	6.47	341.8	1
HeLa CHEMBL399	IC50	6.45	6.45	353.2	1
HCT-116 CHEMBL394	IC50	6.44	6.44	364.8	1
MCF7 CHEMBL387	IC50	5.88	5.88	1320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	204.9	nM	6.69	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTS ...	31541870
HL-60	IC50	=	341.8	nM	6.47	Antiproliferative activity against human HL60 cells incubated for 48 hrs by MTS ...	31541870
HeLa	IC50	=	353.2	nM	6.45	Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTS ...	31541870
HCT-116	IC50	=	364.8	nM	6.44	Antiproliferative activity against human HCT116 cells incubated for 48 hrs by MT...	31541870
MCF7	IC50	=	1320.0	nM	5.88	Antiproliferative activity against human MCF7 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