Compound Detail

CHEMBL319467

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NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL319467
Phase	Preclinical
Structure Type	MOL
InChI Key	OWXORKPNCHJYOF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

402.5

MW (Da)

2.70

ALogP

HBA

HBD

135.9

PSA (Å²)

0.58

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	C18H22N6O3S
MW	402.48
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.20

Activity Summary

IC50 45 meas. best 8.3

Ki 4 meas. best 8.98

Kd 1 meas. best 5.88

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	Ki	8.98	8.98	1.0	1
Unchecked CHEMBL612545	IC50	8.3	7.3383	5.0	6
Cyclin-dependent kinase 1 CHEMBL308	IC50	8.3	8.16	5.0	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	8.3	7.0709	5.0	11
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	8.27	8.27	5.4	1
CDK2/Cyclin A2 CHEMBL3038469	Ki	8.22	8.22	6.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	8.22	8.0967	6.0	3
Unchecked CHEMBL612545	Ki	8.05	8.05	9.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	8.05	7.0225	9.0	4
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	8.02	8.02	9.5	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	7.66	7.505	22.0	2
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.4	7.4	40.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.93	6.93	117.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.74	6.74	184.0	1
Cyclin-dependent kinase 5 CHEMBL4036	IC50	6.32	6.32	480.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.22	6.22	600.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	6.1	6.1	800.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.05	6.05	900.0	2
CDK9/cyclin T1 CHEMBL2111389	IC50	5.97	5.68	1070.0	2
Cyclin-dependent kinase 9 CHEMBL3116	IC50	5.96	5.96	1100.0	1
CDK2/Cyclin A2 CHEMBL3038469	Kd	5.88	5.88	1310.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	Ki	5.8	5.8	1600.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	5.8	5.8	1600.0	1
CDK7/Cyclin H/MNAT1 CHEMBL3038473	IC50	5.6	5.6	2500.0	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	5.36	5.36	4400.0	1
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	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/cyclin E1	Ki	=	1.047	nM	8.98	Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS a...	22289061
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of CDK2/cyclin A3 (unknown origin)	24304238
Cyclin-dependent kinase 1	IC50	=	5.0	nM	8.3	Inhibition of CDK1 (unknown origin)	30639897
Cyclin-dependent kinase 2	IC50	=	5.0	nM	8.3	Inhibition of human CDK2	26907156
Cyclin-dependent kinase 2	IC50	=	5.0	nM	8.3	Inhibition of CDK2 (unknown origin)	28005359
Cyclin-dependent kinase 2/cyclin A	IC50	=	5.4	nM	8.27	Inhibition of cyclin-dependent kinase 2-cyclin A3 (CDK2)	15239650
Cyclin-dependent kinase 2	IC50	=	5.4	nM	8.27	Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP	12941338
CDK2/Cyclin A2	IC50	=	6.0	nM	8.22	Inhibition of human CDK2/cyclin A2	30234987
CDK2/Cyclin A2	Ki	=	6.0	nM	8.22	Inhibition of human CDK2/Cyclin A expressed in baculovirus infected Sf9 insect c...	30543440
CDK2/Cyclin A2	IC50	=	6.0	nM	8.22	Inhibition of CDK2/cyclin A (unknown origin)	29985601
Cyclin-dependent kinase 2	IC50	=	8.1	nM	8.09	Inhibition of CDK2/CycA3	16942020
Cyclin-dependent kinase 1/cyclin B1	IC50	=	9.0	nM	8.05	Inhibition of CDK1/cyclin B1 (unknown origin)	29985601
Unchecked	Ki	=	9.0	nM	8.05	Inhibition of starfish oocyte CDK1/cyclin B1	30543440
Unchecked	IC50	=	9.0	nM	8.05	Inhibition of starfish oocyte CDK1/cyclin B1	30234987
Cyclin-dependent kinase 2	IC50	=	8.9	nM	8.05	Inhibition of CDK2 K89T mutant/CycA3	16942020
Cyclin-dependent kinase 1	IC50	=	9.5	nM	8.02	Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP	12941338
Unchecked	IC50	=	9.5	nM	8.02	Inhibition of Cdk1/cyclin B	18077363
Cyclin-dependent kinase 1/cyclin B	IC50	=	9.5	nM	8.02	Inhibitory activity against cyclin-dependent kinase 1-cyclin B.	15239650
Unchecked	IC50	=	9.5	nM	8.02	Inhibition of Cdk2/cyclin A3	18077363
CDK2/Cyclin A2	IC50	=	14.0	nM	7.85	Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi...	30234987

Literature References

PubMed	DOI	Target Context	# Activities
16942020	10.1021/jm060216x	Cyclin-dependent kinase 2	12
-	10.6019/CHEMBL5303304	U2OS	7
-	10.6019/CHEMBL5303304	HEK-293T	4
-	10.6019/CHEMBL5303304	Fibroblast	3
18077363	10.1073/pnas.0708800104	Unchecked	3
18077363	10.1073/pnas.0708800104	Serine/threonine-protein kinase 26	2
30234987	10.1021/acs.jmedchem.8b00049	HCT-116	2
18077363	10.1073/pnas.0708800104	Ribosomal protein S6 kinase alpha-3	2
28005359	10.1021/acs.jmedchem.6b01254	Unchecked	2
30234987	10.1021/acs.jmedchem.8b00049	CDK2/Cyclin A2	2
16942020	10.1021/jm060216x	Cyclin-dependent kinase 4	1
18077363	10.1073/pnas.0708800104	Rho-associated protein kinase 2	1
18077363	10.1073/pnas.0708800104	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1
18077363	10.1073/pnas.0708800104	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
16325401	10.1016/j.bmcl.2005.11.048	Unchecked	1
16325401	10.1016/j.bmcl.2005.11.048	Cyclin-dependent kinase 2	1
16325401	10.1016/j.bmcl.2005.11.048	Serine/threonine-protein kinase Chk1	1
24304238	10.1021/jm401555v	Cyclin-dependent kinase 1/cyclin B1	1
-	10.6019/CHEMBL5308504	Bromodomain-containing protein 4	1
12941338	10.1016/s0960-894x(03)00651-6	Cyclin-dependent kinase 1	1

Data from ChEMBL 36 via Core Engine