Compound Detail

CHEMBL1712016

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Clc1nss/c1=N\c1nccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1712016
Phase	Preclinical
Structure Type	MOL
InChI Key	DCKNBMWQMQGGHB-YWEYNIOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

235.8

MW (Da)

2.55

ALogP

HBA

HBD

38.1

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.36

EC50 1 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Feline immunodeficiency virus CHEMBL613744	EC50	5.52	5.52	3000.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.36	4.92	4340.0	2
DU-145 CHEMBL613508	IC50	5.09	5.09	8100.0	1
Unchecked CHEMBL612545	IC50	5.0	4.76	10000.0	3
5637 CHEMBL612565	IC50	4.82	4.82	15000.0	1
A-431 CHEMBL614069	IC50	4.77	4.77	17000.0	1
PANC-1 CHEMBL614139	IC50	4.62	4.62	24000.0	1
MCF7 CHEMBL387	IC50	4.35	4.35	45000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Feline immunodeficiency virus	EC50	=	3000.0	nM	5.52	Antiviral activity against Feline immunodeficiency virus infected in IL2 indepen...	35653871
Mannose-6-phosphate isomerase	IC50	=	4340.0	nM	5.36	PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ...	-
DU-145	IC50	=	8100.0	nM	5.09	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	33951490
Unchecked	IC50	=	10000.0	nM	5.0	Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in...	33951490
5637	IC50	=	15000.0	nM	4.82	Cytotoxicity against human 5637 cells assessed as reduction in cell viability in...	33951490
A-431	IC50	=	17000.0	nM	4.77	Cytotoxicity against human A-431 cells assessed as reduction in cell viability i...	33951490
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	=	24000.0	nM	4.62	Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc...	33951490
Mannose-6-phosphate isomerase	IC50	=	32900.0	nM	4.48	PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ...	-
MCF7	IC50	=	45000.0	nM	4.35	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	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