Compound Detail

CHEMBL261720

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL261720
Phase	Preclinical
Structure Type	MOL
InChI Key	ARIOBGGRZJITQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

425.4

MW (Da)

1.77

ALogP

HBA

HBD

140.9

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H13F2N7O2S2
MW	425.45
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.86

Activity Summary

IC50 38 meas. best 9.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	9.7	9.7	0.2	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	9.7	9.7	0.2	1
Unchecked CHEMBL612545	IC50	9.3	7.0189	0.5	9
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	9.3	9.3	0.5	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	9.22	9.22	0.6	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	8.7	8.7	2.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	8.52	8.52	3.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	8.05	8.05	8.9	1
HCT-116 CHEMBL394	IC50	7.7	7.7	20.0	2
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	7.54	7.54	29.2	1
CDK9/cyclin T1 CHEMBL2111389	IC50	7.52	7.52	30.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.5	7.5	32.0	2
HeLa CHEMBL399	IC50	7.46	7.46	35.0	2
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.23	7.23	59.0	1
CDK7/Cyclin H/MNAT1 CHEMBL3038473	IC50	7.18	7.18	66.0	1
A-375 CHEMBL613859	IC50	7.04	7.04	92.0	2
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.85	6.765	140.0	2
Glycogen synthase kinase-3 CHEMBL2095188	IC50	6.85	6.85	140.0	1
Plasmodium falciparum CHEMBL364	IC50	6.59	6.59	258.0	1
Plasmodium berghei CHEMBL612653	IC50	6.33	6.33	472.0	1
Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606	IC50	6.0	6.0	1000.0	1
Interferon-induced, double-stranded RNA-activated protein kinase CHEMBL5785	IC50	5.8	5.8	1600.0	1
Casein kinase I CHEMBL2111458	IC50	5.55	5.55	2800.0	1
CaM kinase II CHEMBL2097164	IC50	5.05	5.05	8900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	0.2	nM	9.7	Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe...	30234987
CDK2/Cyclin A2	IC50	=	0.2	nM	9.7	Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi...	30234987
Unchecked	IC50	=	0.5	nM	9.3	Inhibition of Cdk2/cyclin B	18077363
Cyclin-dependent kinase 2/cyclin A	IC50	=	0.5	nM	9.3	Inhibition of Cyclin-dependent kinase 2-cyclin A	15974571
Cyclin-dependent kinase 1/cyclin B	IC50	=	0.6	nM	9.22	Inhibition of Cyclin B-cyclin-dependent kinase 1	15974571
Cyclin-dependent kinase 1/cyclin B	IC50	=	0.6	nM	9.22	Inhibition of Cyclin B-cyclin-dependent kinase 1	15974571
Unchecked	IC50	=	0.6	nM	9.22	Inhibition of Cdk1/cyclin B	18077363
Cyclin-dependent kinase 1/cyclin B1	IC50	=	2.0	nM	8.7	Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru...	30234987
Cyclin-dependent kinase 2/cyclin E1	IC50	=	3.0	nM	8.52	Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus...	30234987
Dual specificity protein kinase CLK1	IC50	=	8.9	nM	8.05	Inhibition of human CLK1 (148 to 484 residues) expressed in Escherichia coli BL2...	27940419
HCT-116	IC50	=	20.0	nM	7.7	Antiproliferative activity against human HCT116 cells	18077363
HCT-116	IC50	=	20.0	nM	7.7	In vitro inhibitory concentration against cell proliferation in human HCT116 (co...	15974571
Dual specificity protein kinase CLK3	IC50	=	29.2	nM	7.54	Inhibition of human CLK3 (275 to 632 residues) expressed in Escherichia coli BL2...	27940419
CDK9/cyclin T1	IC50	=	30.0	nM	7.52	Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus...	30234987
Vascular endothelial growth factor receptor 2	IC50	=	32.0	nM	7.5	Inhibition of Vascular endothelial growth factor receptor 2	15974571
Vascular endothelial growth factor receptor 2	IC50	=	32.0	nM	7.5	Inhibition of VEGFR2	18077363
HeLa	IC50	=	35.0	nM	7.46	In vitro inhibitory concentration against cell proliferation in human HeLa (cerv...	15974571
HeLa	IC50	=	35.0	nM	7.46	Antiproliferative activity against human HeLa cells	18077363
Cyclin-dependent kinase 4/cyclin D1	IC50	=	59.0	nM	7.23	Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculoviru...	30234987
CDK7/Cyclin H/MNAT1	IC50	=	66.0	nM	7.18	Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculov...	30234987

Literature References

PubMed	DOI	Target Context	# Activities
27940419	10.1016/j.ejmech.2016.11.003	Unchecked	5
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Insulin receptor	4
15974571	10.1021/jm050267e	Unchecked	3
23398362	10.1042/bj20121418	Fibroblast growth factor receptor 3	2
23398362	10.1042/bj20121418	Death-associated protein kinase 1	2
23398362	10.1042/bj20121418	Inhibitor of nuclear factor kappa-B kinase subunit alpha	2
23398362	10.1042/bj20121418	Dual specificity mitogen-activated protein kinase kinase 1	2
23398362	10.1042/bj20121418	Mitogen-activated protein kinase 10	2
23398362	10.1042/bj20121418	Tyrosine-protein kinase Fyn	2
23398362	10.1042/bj20121418	Cyclin-dependent kinase 2/cyclin A	2
23398362	10.1042/bj20121418	Calcium/calmodulin-dependent protein kinase type 1D	2
23398362	10.1042/bj20121418	Casein kinase I isoform gamma-3	2
18077363	10.1073/pnas.0708800104	Glycogen synthase kinase-3 beta	2

Data from ChEMBL 36 via Core Engine