Compound Detail

CHEMBL1829279

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O=[N+]([O-])c1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1829279
Phase	Preclinical
Structure Type	MOL
InChI Key	WWRCMOGLDLNSQB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

4.91

ALogP

HBA

HBD

92.3

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.12	5.12	7590.0	1
BGC-823 CHEMBL614526	IC50	4.52	4.52	30070.0	1
HeLa CHEMBL399	IC50	4.34	4.34	45240.0	1
HepG2 CHEMBL395	IC50	4.31	4.31	49280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	7590.0	nM	5.12	Antiproliferative activity against human SW1116 cells after 24 hrs by MTT assay	21925884
BGC-823	IC50	=	30070.0	nM	4.52	Antiproliferative activity against human BGC823 cells after 24 hrs by MTT assay	21925884
HeLa	IC50	=	45240.0	nM	4.34	Antiproliferative activity against human HeLa cells after 24 hrs by MTT assay	21925884
HepG2	IC50	=	49280.0	nM	4.31	Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay	21925884

PubMed	DOI	Target Context	# Activities
21925884	10.1016/j.bmc.2011.08.063	HepG2	1
21925884	10.1016/j.bmc.2011.08.063	HeLa	1
21925884	10.1016/j.bmc.2011.08.063	NON-PROTEIN TARGET	1
21925884	10.1016/j.bmc.2011.08.063	BGC-823	1

Data from ChEMBL 36 via Core Engine