Compound Detail

CHEMBL4847778

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N#Cc1cc(Br)ccc1/N=c1\ssnc1N1CCN(CCCl)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4847778
Phase	Preclinical
Structure Type	MOL
InChI Key	BERNNMHYIWXKKZ-CYVLTUHYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.8

MW (Da)

3.43

ALogP

HBA

HBD

55.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.39	5.39	4100.0	1
5637 CHEMBL612565	IC50	5.1	5.1	8000.0	1
DU-145 CHEMBL613508	IC50	4.82	4.82	15000.0	1
PANC-1 CHEMBL614139	IC50	4.75	4.75	18000.0	1
Unchecked CHEMBL612545	IC50	4.64	4.57	23000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	4100.0	nM	5.39	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33951490
5637	IC50	=	8000.0	nM	5.1	Cytotoxicity against human 5637 cells assessed as reduction in cell viability in...	33951490
DU-145	IC50	=	15000.0	nM	4.82	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	33951490
PANC-1	IC50	=	18000.0	nM	4.75	Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i...	33951490
Unchecked	IC50	=	23000.0	nM	4.64	Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in...	33951490
Unchecked	IC50	=	32000.0	nM	4.5	Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in...	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