Compound Detail

CHEMBL4574256

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CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(OC(=O)c5cccs5)c(OC(=O)c5cccs5)c4)=C2OC1(C)C)C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4574256
Phase	Preclinical
Structure Type	MOL
InChI Key	KEPCCSVMWUIWCT-OPAYPNLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

823.1

MW (Da)

11.74

ALogP

HBA

HBD

113.0

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.06	5.06	8800.0	1
MCF7 CHEMBL387	IC50	4.78	4.78	16470.0	1
A549 CHEMBL392	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	8800.0	nM	5.06	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	30500683
MCF7	IC50	=	16470.0	nM	4.78	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30500683
A549	IC50	=	20000.0	nM	4.7	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30500683

PubMed	DOI	Target Context	# Activities
30500683	10.1016/j.ejmech.2018.11.046	HEL	1
30500683	10.1016/j.ejmech.2018.11.046	K562	1
30500683	10.1016/j.ejmech.2018.11.046	HeLa	1
30500683	10.1016/j.ejmech.2018.11.046	MCF7	1
30500683	10.1016/j.ejmech.2018.11.046	A549	1

Data from ChEMBL 36 via Core Engine