Compound Detail

CHEMBL4868288

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Clc1nss/c1=N\c1ccc2c(c1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4868288
Phase	Preclinical
Structure Type	MOL
InChI Key	FDVDAMIFTDMSBO-LUAWRHEFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.7

MW (Da)

2.82

ALogP

HBA

HBD

43.7

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 4.77

EC50 1 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	4.77	4.77	17000.0	1
MCF7 CHEMBL387	IC50	4.72	4.72	19000.0	1
Feline immunodeficiency virus CHEMBL613744	EC50	4.7	4.7	20000.0	1
Unchecked CHEMBL612545	IC50	4.66	4.43	22000.0	3
PANC-1 CHEMBL614139	IC50	4.62	4.62	24000.0	1
5637 CHEMBL612565	IC50	4.5	4.5	32000.0	1
A-431 CHEMBL614069	IC50	4.02	4.02	95000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	17000.0	nM	4.77	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	33951490
MCF7	IC50	=	19000.0	nM	4.72	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33951490
Feline immunodeficiency virus	EC50	=	20000.0	nM	4.7	Antiviral activity against Feline immunodeficiency virus infected in IL2 indepen...	35653871
Unchecked	IC50	=	22000.0	nM	4.66	Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in...	33951490
PANC-1	IC50	=	24000.0	nM	4.62	Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i...	33951490
Unchecked	IC50	=	28000.0	nM	4.55	Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in...	33951490
5637	IC50	=	32000.0	nM	4.5	Cytotoxicity against human 5637 cells assessed as reduction in cell viability in...	33951490
Unchecked	IC50	=	84000.0	nM	4.08	Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc...	33951490
A-431	IC50	=	95000.0	nM	4.02	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
35653871	10.1016/j.bmc.2022.116834	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
35653871	10.1016/j.bmc.2022.116834	Feline immunodeficiency virus	1
35653871	10.1016/j.bmc.2022.116834	ADMET	1

Data from ChEMBL 36 via Core Engine