Compound Detail

CHEMBL4209847

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CC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)CNC(=O)CNC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4209847
Phase	Preclinical
Structure Type	MOL
InChI Key	MLZAJBLXXWYKAQ-XGUABOAESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

799.7

MW (Da)

3.03

ALogP

HBA

HBD

187.9

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PA-1 CHEMBL614949	IC50	5.4	5.4	4000.0	1
PC-3 CHEMBL390	IC50	4.7	4.7	20000.0	1
MCF7 CHEMBL387	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PA-1	IC50	=	4000.0	nM	5.4	Cytotoxicity against human PA1 assessed as inhibition of cell growth incubated f...	28927903
PC-3	IC50	=	20000.0	nM	4.7	Cytotoxicity against human PC3 assessed as inhibition of cell growth incubated f...	28927903
MCF7	IC50	=	32000.0	nM	4.5	Cytotoxicity against human MCF7 assessed as inhibition of cell growth incubated ...	28927903

PubMed	DOI	Target Context	# Activities
28927903	10.1016/j.bmc.2017.08.043	Fibroblast	1
28927903	10.1016/j.bmc.2017.08.043	PC-3	1
28927903	10.1016/j.bmc.2017.08.043	MCF7	1
28927903	10.1016/j.bmc.2017.08.043	A549	1
28927903	10.1016/j.bmc.2017.08.043	M4Beu cell line	1
28927903	10.1016/j.bmc.2017.08.043	PA-1	1

Data from ChEMBL 36 via Core Engine