Compound Detail

CHEMBL4871448

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N#CC1=Nc2c(c(-c3ccccc3)nn2Cc2ccccc2)SS1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4871448
Phase	Preclinical
Structure Type	MOL
InChI Key	DGNMFWRDBCBFST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.5

MW (Da)

4.91

ALogP

HBA

HBD

54.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5637 CHEMBL612565	IC50	5.06	5.06	8700.0	1
DU-145 CHEMBL613508	IC50	4.5	4.5	32000.0	1
Unchecked CHEMBL612545	IC50	4.29	4.29	51000.0	1
MCF7 CHEMBL387	IC50	4.27	4.27	54000.0	1
A-431 CHEMBL614069	IC50	4.27	4.27	54000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5637	IC50	=	8700.0	nM	5.06	Cytotoxicity against human 5637 cells assessed as reduction in cell viability in...	33951490
DU-145	IC50	=	32000.0	nM	4.5	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	33951490
Unchecked	IC50	=	51000.0	nM	4.29	Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc...	33951490
MCF7	IC50	=	54000.0	nM	4.27	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33951490
A-431	IC50	=	54000.0	nM	4.27	Cytotoxicity against human A-431 cells assessed as reduction in cell viability i...	33951490

PubMed	DOI	Target Context	# Activities
33951490	10.1016/j.bmcl.2021.128078	Unchecked	3
33951490	10.1016/j.bmcl.2021.128078	MCF7	1
33951490	10.1016/j.bmcl.2021.128078	5637	1
33951490	10.1016/j.bmcl.2021.128078	DU-145	1
33951490	10.1016/j.bmcl.2021.128078	PANC-1	1
33951490	10.1016/j.bmcl.2021.128078	A-431	1

Data from ChEMBL 36 via Core Engine