Compound Detail

CHEMBL298445

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Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL298445
Phase	Preclinical
Structure Type	MOL
InChI Key	DYTKVFHLKPDNRW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

328.4

MW (Da)

3.14

ALogP

HBA

HBD

119.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C14H12N6O2S
MW	328.36
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.94

Activity Summary

Ki 28 meas. best 8.7

IC50 10 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.7	7.87	2.0	4
Cyclin-dependent kinase 2 CHEMBL301	Ki	8.7	8.125	2.0	4
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	Ki	8.7	8.7	2.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	8.4	8.4	4.0	1
CDK9/cyclin T1 CHEMBL2111389	Ki	8.4	8.4	4.0	2
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	8.0	8.0	10.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.7	7.7	20.0	2
A2780 CHEMBL614004	IC50	7.32	7.32	48.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	7.29	7.29	51.0	1
Cyclin-dependent kinase 4 CHEMBL331	Ki	7.28	7.28	53.0	3
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	Ki	7.28	7.28	53.0	1
Aurora kinase B CHEMBL2185	Ki	7.24	7.24	57.0	1
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	Ki	7.16	7.16	70.0	2
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.16	7.16	70.0	1
Aurora kinase A CHEMBL4722	Ki	7.14	7.14	73.0	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	Ki	7.1	7.1	80.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.1	7.1	80.0	2
MIA PaCa-2 CHEMBL614725	IC50	6.86	6.86	139.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.84	6.84	145.0	1
Tyrosine-protein kinase ABL CHEMBL2111414	Ki	6.8	6.8	160.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.8	6.8	160.0	1
CDK7/Cyclin H/MNAT1 CHEMBL3038473	IC50	6.78	6.78	168.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.73	6.73	188.0	1
Homo sapiens CHEMBL372	IC50	6.52	6.52	300.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.18	6.18	655.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	5.36	5.36	4400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2	Ki	=	2.0	nM	8.7	Inhibition of CDK2 (unknown origin)	27171036
Cyclin-dependent kinase 2	Ki	=	2.0	nM	8.7	Inhibition of CDK2	20462263
Cyclin-dependent kinase 2	Ki	=	2.0	nM	8.7	Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)	15027857
Cyclin-dependent kinase 2/cyclin E	Ki	=	2.0	nM	8.7	Inhibition of protein kinase Cyclin-dependent kinase 2-cyclin E	15027857
Unchecked	Ki	=	2.0	nM	8.7	Inhibition of Cdk2/ cyclin E	18077363
CDK9/cyclin T1	Ki	=	4.0	nM	8.4	Inhibition of CDK9/cyclin T1 (unknown origin) using (biotinyl-Ahx-(Tyr-Ser-ProTh...	27171036
Cyclin-dependent kinase 9	Ki	=	4.0	nM	8.4	Inhibition of CDK9	20462263
Unchecked	Ki	=	4.0	nM	8.4	Inhibition of Cdk9/cyclin T1	18077363
CDK9/cyclin T1	Ki	=	4.0	nM	8.4	Inhibition of protein kinase Cyclin-dependent kinase 9-cyclin T1	15027857
Cyclin-dependent kinase 2/cyclin E1	IC50	=	10.0	nM	8.0	Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus...	30234987
Glycogen synthase kinase-3 beta	Ki	=	20.0	nM	7.7	Inhibition of GSK3-beta	18077363
Glycogen synthase kinase-3 beta	Ki	=	20.0	nM	7.7	Inhibition of protein kinase Glycogen synthase kinase-3 beta	15027857
A2780	IC50	=	48.0	nM	7.32	Cytotoxicity against human A2780 cells after 96 hrs by MTT assay	20462263
CDK9/cyclin T1	IC50	=	51.0	nM	7.29	Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus...	30234987
Cyclin-dependent kinase 4	Ki	=	53.0	nM	7.28	Inhibition of CDK4 (unknown origin)	30543440
Cyclin-dependent kinase 4	Ki	=	53.0	nM	7.28	Inhibition of CDK4	20462263
Cyclin-dependent kinase 4	Ki	=	53.0	nM	7.28	Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)	15027857
Cyclin-dependent kinase 4/cyclin D1	Ki	=	53.0	nM	7.28	Inhibition of Cyclin-dependent kinase 4-cyclin D1	15027857
Unchecked	Ki	=	53.0	nM	7.28	Inhibition of Cdk4/cyclin D1	18077363
Aurora kinase B	Ki	=	57.0	nM	7.24	Inhibition of human recombinant Aurora B after 60 mins	20462263

Literature References

PubMed	DOI	Target Context	# Activities
15027857	10.1021/jm0309957	HeLa	9
20462263	10.1021/jm901913s	Unchecked	6
34715306	10.1016/j.bmcl.2021.128418	Danio rerio	6
18077363	10.1073/pnas.0708800104	Unchecked	4
18077363	10.1073/pnas.0708800104	Glycogen synthase kinase-3 beta	2
18077363	10.1073/pnas.0708800104	Serine/threonine-protein kinase 26	2
18077363	10.1073/pnas.0708800104	Ribosomal protein S6 kinase alpha-3	2
15027857	10.1021/jm0309957	Mitogen-activated protein kinase 14	1
15027857	10.1021/jm0309957	Serine/threonine-protein kinase AKT	1
15027857	10.1021/jm0309957	Ribosomal protein S6 kinase (P70S6K)	1
15027857	10.1021/jm0309957	Casein kinase II	1
15027857	10.1021/jm0309957	Tyrosine-protein kinase ABL	1
15027857	10.1021/jm0309957	CaM kinase II	1
15027857	10.1021/jm0309957	Mitogen-activated protein kinase 1	1
15027857	10.1021/jm0309957	CDK9/cyclin T1	1
15027857	10.1021/jm0309957	Cyclin-dependent kinase 7/ cyclin H	1
15027857	10.1021/jm0309957	Cyclin-dependent kinase 4/cyclin D1	1
15027857	10.1021/jm0309957	Cyclin-dependent kinase 2/cyclin E	1
15027857	10.1021/jm0309957	Cyclin-dependent kinase 1/cyclin B	1
15027857	10.1021/jm0309957	Homo sapiens	1

Data from ChEMBL 36 via Core Engine