Compound Detail

CHEMBL363607

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Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2C)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL363607
Phase	Preclinical
Structure Type	MOL
InChI Key	BHQZGGSZRHDQFZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

407.4

MW (Da)

2.25

ALogP

HBA

HBD

120.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H15F2N5O3S
MW	407.40
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.81

Activity Summary

IC50 16 meas. best 9.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	9.52	9.52	0.3	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	8.52	8.31	3.0	2
Glycogen synthase kinase-3 CHEMBL2095188	IC50	7.51	7.51	31.0	1
PC-3 CHEMBL390	IC50	6.8	6.8	160.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.72	6.72	190.0	1
SK-OV-3 CHEMBL614925	IC50	6.66	6.66	220.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	6.57	6.57	270.0	1
HeLa CHEMBL399	IC50	6.43	6.43	370.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.29	6.29	510.0	1
HCT-116 CHEMBL394	IC50	6.06	6.06	880.0	1
Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606	IC50	5.02	5.02	9500.0	1
Insulin receptor CHEMBL1981	IC50	5.01	5.01	9800.0	1
Unchecked CHEMBL612545	IC50	4.97	4.97	10700.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.34	4.34	45800.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	224.07	ng.hr.mL-1	Mus musculus
AUC	110.0	ng.hr.mL-1	Mus musculus
Cmax	430.0	nM	Mus musculus
Cmax	330.0	nM	Mus musculus
F	20.6	%	Mus musculus
T1/2	2.29	hr	Rattus norvegicus
T1/2	1.94	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin A	IC50	=	0.3	nM	9.52	Inhibition of Cyclin-dependent kinase 2-cyclin A	15974571
Cyclin-dependent kinase 1/cyclin B	IC50	=	3.0	nM	8.52	Inhibition of Cyclin B-cyclin-dependent kinase 1	15974571
Cyclin-dependent kinase 1/cyclin B	IC50	=	8.0	nM	8.1	Inhibition of Cyclin B-cyclin-dependent kinase 1	15974571
Glycogen synthase kinase-3	IC50	=	31.0	nM	7.51	Inhibition of Glycogen synthase kinase-3	15974571
PC-3	IC50	=	160.0	nM	6.8	In vitro inhibitory concentration against cell proliferation in human PC-3 (pros...	15974571
Cyclin-dependent kinase 4/cyclin D1	IC50	=	190.0	nM	6.72	Inhibition of Cyclin-dependent kinase 4-cyclin D1	15974571
SK-OV-3	IC50	=	220.0	nM	6.66	In vitro inhibitory concentration against cell proliferation in human SK-OV-3 (o...	15974571
Fibroblast growth factor receptor 2	IC50	=	270.0	nM	6.57	Inhibition of Fibroblast growth factor receptor 2	15974571
HeLa	IC50	=	370.0	nM	6.43	In vitro inhibitory concentration against cell proliferation in human HeLa (cerv...	15974571
Vascular endothelial growth factor receptor 2	IC50	=	510.0	nM	6.29	Inhibition of Vascular endothelial growth factor receptor 2	15974571
HCT-116	IC50	=	880.0	nM	6.06	In vitro inhibitory concentration against cell proliferation in human HCT116 (co...	15974571
Mitogen-activated protein kinase; ERK1/ERK2	IC50	=	9500.0	nM	5.02	Inhibition of Mitogen-activated protein kinase 1	15974571
Insulin receptor	IC50	=	9800.0	nM	5.01	Inhibition of Insulin kinase-beta activity	15974571
Unchecked	IC50	=	10700.0	nM	4.97	Inhibition of Platelet-derived growth factor receptor beta	15974571
Epidermal growth factor receptor	IC50	=	45800.0	nM	4.34	Inhibition of Epidermal growth factor receptor	15974571

Literature References

PubMed	DOI	Target Context	# Activities
15974571	10.1021/jm050267e	ADMET	7
15974571	10.1021/jm050267e	Unchecked	3
15974571	10.1021/jm050267e	Cyclin-dependent kinase 1/cyclin B	2
15974571	10.1021/jm050267e	Epidermal growth factor receptor	1
15974571	10.1021/jm050267e	Vascular endothelial growth factor receptor 2	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	HeLa	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
15974571	10.1021/jm050267e	Cyclin-dependent kinase 2/cyclin A	1
15974571	10.1021/jm050267e	PC-3	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

Data from ChEMBL 36 via Core Engine