Compound Detail

CHEMBL4076216

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4076216
Phase	Preclinical
Structure Type	MOL
InChI Key	IZCXNFINNTZYRF-WFVGHVPHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

585.7

MW (Da)

8.26

ALogP

HBA

HBD

106.7

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bel-7402 CHEMBL614279	IC50	6.62	6.62	240.0	1
HeLa CHEMBL399	IC50	6.39	6.39	410.0	1
HepG2 CHEMBL395	IC50	6.36	6.36	440.0	1
SGC-7901 CHEMBL614909	IC50	6.29	6.29	510.0	1
A549 CHEMBL392	IC50	5.7	5.7	2010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bel-7402	IC50	=	240.0	nM	6.62	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
HeLa	IC50	=	410.0	nM	6.39	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
HepG2	IC50	=	440.0	nM	6.36	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
SGC-7901	IC50	=	510.0	nM	6.29	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	2010.0	nM	5.7	Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay	28587825

PubMed	DOI	Target Context	# Activities
28587825	10.1016/j.bmcl.2017.05.083	A549	1
28587825	10.1016/j.bmcl.2017.05.083	Bel-7402	1
28587825	10.1016/j.bmcl.2017.05.083	SGC-7901	1
28587825	10.1016/j.bmcl.2017.05.083	HeLa	1
28587825	10.1016/j.bmcl.2017.05.083	HepG2	1

Data from ChEMBL 36 via Core Engine