Compound Detail

CHEMBL4559363

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CNCC(=O)N[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4559363
Phase	Preclinical
Structure Type	MOL
InChI Key	JXMVASIYCYYQSB-WXONLLKRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

630.9

MW (Da)

7.41

ALogP

HBA

HBD

84.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.5	5.5	3197.0	1
MDCK CHEMBL614068	IC50	5.5	5.5	3171.0	1
A549 CHEMBL392	IC50	5.48	5.48	3345.0	1
MCF7 CHEMBL387	IC50	5.47	5.47	3412.0	1
HepG2 CHEMBL395	IC50	5.42	5.42	3795.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	3197.0	nM	5.5	Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ...	31226654
MDCK	IC50	=	3171.0	nM	5.5	Cytotoxicity against MDCK cells incubated for 72 hrs by MTT assay	31226654
A549	IC50	=	3345.0	nM	5.48	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	31226654
MCF7	IC50	=	3412.0	nM	5.47	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ...	31226654
HepG2	IC50	=	3795.0	nM	5.42	Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT...	31226654

PubMed	DOI	Target Context	# Activities
31226654	10.1016/j.ejmech.2019.06.029	A549	1
31226654	10.1016/j.ejmech.2019.06.029	MCF7	1
31226654	10.1016/j.ejmech.2019.06.029	HepG2	1
31226654	10.1016/j.ejmech.2019.06.029	HeLa	1
31226654	10.1016/j.ejmech.2019.06.029	MDCK	1

Data from ChEMBL 36 via Core Engine