Compound Detail

CHEMBL4446571

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COc1cc(C(=O)c2nc(Nc3ccccc3)nc3ccsc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4446571
Phase	Preclinical
Structure Type	MOL
InChI Key	CFMXOJIVWPXURJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

4.69

ALogP

HBA

HBD

82.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.22	7.22	60.0	1
HL-60 CHEMBL383	IC50	6.98	6.98	103.7	1
HCT-116 CHEMBL394	IC50	6.82	6.82	150.7	1
A549 CHEMBL392	IC50	6.66	6.66	219.0	1
MCF7 CHEMBL387	IC50	6.65	6.65	225.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	60.02	nM	7.22	Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTS ...	31541870
HL-60	IC50	=	103.7	nM	6.98	Antiproliferative activity against human HL60 cells incubated for 48 hrs by MTS ...	31541870
HCT-116	IC50	=	150.7	nM	6.82	Antiproliferative activity against human HCT116 cells incubated for 48 hrs by MT...	31541870
A549	IC50	=	219.0	nM	6.66	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTS ...	31541870
MCF7	IC50	=	225.7	nM	6.65	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