Compound Detail

CHEMBL363130

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Cc1ccsc1C(=O)n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL363130
Phase	Preclinical
Structure Type	MOL
InChI Key	KQWTXAWKBUUOMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

378.4

MW (Da)

1.31

ALogP

HBA

HBD

146.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H14N6O3S2
MW	378.44
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-2.02

Activity Summary

IC50 20 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	9.4	9.4	0.4	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	8.32	8.32	4.8	2
Glycogen synthase kinase-3 CHEMBL2095188	IC50	7.58	7.58	26.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.29	7.29	51.0	1
HeLa CHEMBL399	IC50	7.04	7.04	91.0	1
PC-3 CHEMBL390	IC50	6.96	6.96	110.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.92	6.92	120.0	1
HCT-116 CHEMBL394	IC50	6.89	6.89	130.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	6.75	6.75	180.0	1
SK-OV-3 CHEMBL614925	IC50	6.62	6.62	240.0	1
A-375 CHEMBL613859	IC50	6.6	6.6	250.0	1
Unchecked CHEMBL612545	IC50	6.51	5.94	310.0	2
MDA-MB-231 CHEMBL400	IC50	6.26	6.26	550.0	1
Casein kinase I CHEMBL2111458	IC50	6.24	6.24	570.0	1
Insulin receptor CHEMBL1981	IC50	5.62	5.62	2400.0	1
Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606	IC50	5.23	5.23	5900.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.08	5.08	8400.0	1
CaM kinase II CHEMBL2097164	IC50	4.98	4.98	10500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin A	IC50	=	0.4	nM	9.4	Inhibition of Cyclin-dependent kinase 2-cyclin A	15974571
Cyclin-dependent kinase 1/cyclin B	IC50	=	4.8	nM	8.32	Inhibition of Cyclin B-cyclin-dependent kinase 1	15974571
Cyclin-dependent kinase 1/cyclin B	IC50	=	4.8	nM	8.32	Inhibition of Cyclin B-cyclin-dependent kinase 1	15974571
Glycogen synthase kinase-3	IC50	=	26.0	nM	7.58	Inhibition of Glycogen synthase kinase-3	15974571
Vascular endothelial growth factor receptor 2	IC50	=	51.0	nM	7.29	Inhibition of Vascular endothelial growth factor receptor 2	15974571
HeLa	IC50	=	91.0	nM	7.04	In vitro inhibitory concentration against cell proliferation in human HeLa (cerv...	15974571
PC-3	IC50	=	110.0	nM	6.96	In vitro inhibitory concentration against cell proliferation in human PC-3 (pros...	15974571
Cyclin-dependent kinase 4/cyclin D1	IC50	=	120.0	nM	6.92	Inhibition of Cyclin-dependent kinase 4-cyclin D1	15974571
HCT-116	IC50	=	130.0	nM	6.89	In vitro inhibitory concentration against cell proliferation in human HCT116 (co...	15974571
Fibroblast growth factor receptor 2	IC50	=	180.0	nM	6.75	Inhibition of Fibroblast growth factor receptor 2	15974571
SK-OV-3	IC50	=	240.0	nM	6.62	In vitro inhibitory concentration against cell proliferation in human SK-OV-3 (o...	15974571
A-375	IC50	=	250.0	nM	6.6	In vitro inhibitory concentration against cell proliferation in human A375 (mali...	15974571
Unchecked	IC50	=	310.0	nM	6.51	Inhibition of Platelet-derived growth factor receptor beta	15974571
MDA-MB-231	IC50	=	550.0	nM	6.26	In vitro inhibitory concentration against cell proliferation in various human MD...	15974571
Casein kinase I	IC50	=	570.0	nM	6.24	Inhibition of casein kinase-1	15974571
Insulin receptor	IC50	=	2400.0	nM	5.62	Inhibition of Insulin kinase-beta activity	15974571
Unchecked	IC50	=	4300.0	nM	5.37	Inhibition of Protein kinase A	15974571
Mitogen-activated protein kinase; ERK1/ERK2	IC50	=	5900.0	nM	5.23	Inhibition of Mitogen-activated protein kinase 1	15974571
Epidermal growth factor receptor	IC50	=	8400.0	nM	5.08	Inhibition of Epidermal growth factor receptor	15974571
CaM kinase II	IC50	=	10500.0	nM	4.98	Inhibition of [Ca(2+)]/calmodulin dependent kinase	15974571

Literature References

PubMed	DOI	Target Context	# Activities
15974571	10.1021/jm050267e	Unchecked	3
15974571	10.1021/jm050267e	Cyclin-dependent kinase 1/cyclin B	2
15974571	10.1021/jm050267e	HeLa	1
15974571	10.1021/jm050267e	Cyclin-dependent kinase 2/cyclin A	1
15974571	10.1021/jm050267e	PC-3	1
15974571	10.1021/jm050267e	MDA-MB-231	1
15974571	10.1021/jm050267e	SK-OV-3	1
15974571	10.1021/jm050267e	A-375	1
15974571	10.1021/jm050267e	HCT-116	1
15974571	10.1021/jm050267e	Fibroblast growth factor receptor 2	1
15974571	10.1021/jm050267e	Glycogen synthase kinase-3	1
15974571	10.1021/jm050267e	Insulin receptor	1
15974571	10.1021/jm050267e	Vascular endothelial growth factor receptor 2	1
15974571	10.1021/jm050267e	Epidermal growth factor receptor	1
15974571	10.1021/jm050267e	CaM kinase II	1
15974571	10.1021/jm050267e	Mitogen-activated protein kinase; ERK1/ERK2	1
15974571	10.1021/jm050267e	Protein kinase C beta type	1
15974571	10.1021/jm050267e	Casein kinase II	1
15974571	10.1021/jm050267e	Casein kinase I	1
15974571	10.1021/jm050267e	Cyclin-dependent kinase 4/cyclin D1	1

Data from ChEMBL 36 via Core Engine