Compound Detail

CHEMBL2425655

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CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2425655
Phase	Preclinical
Structure Type	MOL
InChI Key	JSQNZBQJTQNCFK-JOCQHMNTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.5

MW (Da)

1.48

ALogP

HBA

HBD

114.7

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.62	7.62	24.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.01	7.01	97.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	6.94	6.94	114.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	6.52	6.52	300.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.04	6.04	910.0	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	IC50	5.89	5.89	1300.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.82	5.82	1520.0	1
HCT-116 CHEMBL394	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	IC50	=	24.0	nM	7.62	Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph...	23352510
Mitogen-activated protein kinase 9	IC50	=	97.0	nM	7.01	Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph...	23352510
Mitogen-activated protein kinase 10	IC50	=	114.0	nM	6.94	Inhibition of human JNK3 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph...	23352510
Cyclin-dependent kinase 2/cyclin E1	IC50	=	300.0	nM	6.52	Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculoviru...	23352510
Cyclin-dependent kinase 4/cyclin D1	IC50	=	910.0	nM	6.04	Inhibition of human recombinant human GST-tagged CDK4/cyclin D1 expressed in bac...	23352510
c-Jun N-terminal kinase, JNK	IC50	=	1300.0	nM	5.89	Inhibition of JNK in human SW1353 cells assessed as inhibition of TNFalpha-induc...	23352510
Cyclin-dependent kinase 1/cyclin B1	IC50	=	1520.0	nM	5.82	Inhibition of human recombinant human CDK1/GST-tagged cyclin B expressed in bacu...	23352510
HCT-116	IC50	=	2300.0	nM	5.64	Cytotoxicity against human HCT116 cells assessed as cell viability by WST-1 redu...	23352510

PubMed	DOI	Target Context	# Activities
23352510	10.1016/j.bmcl.2012.12.047	MAP kinase p38	1
23352510	10.1016/j.bmcl.2012.12.047	Cyclin-dependent kinase 4/cyclin D1	1
23352510	10.1016/j.bmcl.2012.12.047	Mitogen-activated protein kinase 10	1
23352510	10.1016/j.bmcl.2012.12.047	Cyclin-dependent kinase 1/cyclin B1	1
23352510	10.1016/j.bmcl.2012.12.047	Unchecked	1
23352510	10.1016/j.bmcl.2012.12.047	HCT-116	1
23352510	10.1016/j.bmcl.2012.12.047	c-Jun N-terminal kinase, JNK	1
23352510	10.1016/j.bmcl.2012.12.047	Cyclin-dependent kinase 2/cyclin E1	1
23352510	10.1016/j.bmcl.2012.12.047	Mitogen-activated protein kinase 9	1
23352510	10.1016/j.bmcl.2012.12.047	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine