Compound Detail

CHEMBL1724945

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Cc1cc(/N=c2\ssnc2Cl)n[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1724945
Phase	Preclinical
Structure Type	MOL
InChI Key	QJQUWLCLTZUIIK-VURMDHGXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

232.7

MW (Da)

2.12

ALogP

HBA

HBD

53.9

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.23

EC50 1 meas. best 7.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Feline immunodeficiency virus CHEMBL613744	EC50	7.08	7.08	83.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.23	5.23	5940.0	1
DU-145 CHEMBL613508	IC50	4.85	4.85	14000.0	1
MCF7 CHEMBL387	IC50	4.75	4.75	18000.0	1
Unchecked CHEMBL612545	IC50	4.75	4.5433	18000.0	3
5637 CHEMBL612565	IC50	4.7	4.7	20000.0	1
PANC-1 CHEMBL614139	IC50	4.57	4.57	27000.0	1
A-431 CHEMBL614069	IC50	4.16	4.16	69000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Feline immunodeficiency virus	EC50	=	83.0	nM	7.08	Antiviral activity against Feline immunodeficiency virus infected in IL2 indepen...	35653871
Mannose-6-phosphate isomerase	IC50	=	5940.0	nM	5.23	PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ...	-
DU-145	IC50	=	14000.0	nM	4.85	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	33951490
MCF7	IC50	=	18000.0	nM	4.75	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33951490
Unchecked	IC50	=	18000.0	nM	4.75	Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in...	33951490
5637	IC50	=	20000.0	nM	4.7	Cytotoxicity against human 5637 cells assessed as reduction in cell viability in...	33951490
PANC-1	IC50	=	27000.0	nM	4.57	Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i...	33951490
Unchecked	IC50	=	33000.0	nM	4.48	Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in...	33951490
Unchecked	IC50	=	40000.0	nM	4.4	Cytotoxicity against human WS1 cells assessed as reduction in cell viability inc...	33951490
A-431	IC50	=	69000.0	nM	4.16	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