Compound Detail

CHEMBL1644923

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1644923
Phase	Preclinical
Structure Type	MOL
InChI Key	JEMVQCHYCKMUGM-SREYNKHISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.8

MW (Da)

6.58

ALogP

HBA

HBD

72.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BGC-823 CHEMBL614526	IC50	4.59	4.59	25900.0	1
A549 CHEMBL392	IC50	4.2	4.2	62900.0	1
HeLa CHEMBL399	IC50	4.2	4.2	63100.0	1
PC-3 CHEMBL390	IC50	4.18	4.18	66300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BGC-823	IC50	=	25900.0	nM	4.59	Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay	21123066
A549	IC50	=	62900.0	nM	4.2	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	21123066
HeLa	IC50	=	63100.0	nM	4.2	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	21123066
PC-3	IC50	=	66300.0	nM	4.18	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	21123066

PubMed	DOI	Target Context	# Activities
21123066	10.1016/j.bmcl.2010.11.004	PC-3	1
21123066	10.1016/j.bmcl.2010.11.004	A549	1
21123066	10.1016/j.bmcl.2010.11.004	MCF7	1
21123066	10.1016/j.bmcl.2010.11.004	HeLa	1
21123066	10.1016/j.bmcl.2010.11.004	BGC-823	1
21123066	10.1016/j.bmcl.2010.11.004	Glycogen phosphorylase, muscle form	1
21123066	10.1016/j.bmcl.2010.11.004	Human immunodeficiency virus 1	1
21123066	10.1016/j.bmcl.2010.11.004	MT4	1

Data from ChEMBL 36 via Core Engine