Compound Detail

CHEMBL4562450

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COc1cc(C(=O)c2nc(Nc3cccc(Br)c3)nc3ccsc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4562450
Phase	Preclinical
Structure Type	MOL
InChI Key	AEZOAIDJIRARPB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.4

MW (Da)

5.45

ALogP

HBA

HBD

82.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.34	6.34	461.8	1
HL-60 CHEMBL383	IC50	5.9	5.9	1268.0	1
MCF7 CHEMBL387	IC50	5.89	5.89	1278.0	1
A549 CHEMBL392	IC50	5.79	5.79	1613.0	1
HeLa CHEMBL399	IC50	5.75	5.75	1763.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	461.8	nM	6.34	Antiproliferative activity against human HCT116 cells incubated for 48 hrs by MT...	31541870
HL-60	IC50	=	1268.0	nM	5.9	Antiproliferative activity against human HL60 cells incubated for 48 hrs by MTS ...	31541870
MCF7	IC50	=	1278.0	nM	5.89	Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTS ...	31541870
A549	IC50	=	1613.0	nM	5.79	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTS ...	31541870
HeLa	IC50	=	1763.0	nM	5.75	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