Compound Detail

CHEMBL4559846

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(C(=O)c2nc(Nc3ccccc3C)nc3ccsc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4559846
Phase	Preclinical
Structure Type	MOL
InChI Key	VWKICPFOLCNTFZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

5.00

ALogP

HBA

HBD

82.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.62	6.62	242.6	1
HL-60 CHEMBL383	IC50	6.26	6.26	555.1	1
MCF7 CHEMBL387	IC50	6.17	6.17	681.3	1
HeLa CHEMBL399	IC50	5.86	5.86	1375.0	1
A549 CHEMBL392	IC50	5.6	5.6	2498.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	242.6	nM	6.62	Antiproliferative activity against human HCT116 cells incubated for 48 hrs by MT...	31541870
HL-60	IC50	=	555.1	nM	6.26	Antiproliferative activity against human HL60 cells incubated for 48 hrs by MTS ...	31541870
MCF7	IC50	=	681.3	nM	6.17	Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTS ...	31541870
HeLa	IC50	=	1375.0	nM	5.86	Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTS ...	31541870
A549	IC50	=	2498.0	nM	5.6	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