Compound Detail

CHEMBL4067422

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4067422
Phase	Preclinical
Structure Type	MOL
InChI Key	RBADXXKCEPTSKV-SUNMMQDUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

554.8

MW (Da)

8.66

ALogP

HBA

HBD

63.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.37	6.37	430.0	1
Bel-7402 CHEMBL614279	IC50	6.2	6.2	630.0	1
SGC-7901 CHEMBL614909	IC50	6.16	6.16	700.0	1
HeLa CHEMBL399	IC50	5.98	5.98	1050.0	1
A549 CHEMBL392	IC50	5.51	5.51	3120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	430.0	nM	6.37	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
Bel-7402	IC50	=	630.0	nM	6.2	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
SGC-7901	IC50	=	700.0	nM	6.16	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
HeLa	IC50	=	1050.0	nM	5.98	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	3120.0	nM	5.51	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