Compound Detail

CHEMBL4114427

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C[C@H](O)CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)C[C@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4114427
Phase	Preclinical
Structure Type	MOL
InChI Key	LSXXISAPRYZBDC-MSOLQXFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

2.47

ALogP

HBA

HBD

111.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	8.89	8.89	1.3	1
Unchecked CHEMBL612545	IC50	8.89	6.2286	1.3	7
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.2	5.17	6290.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D1	IC50	=	1.3	nM	8.89	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-
Unchecked	IC50	=	1.3	nM	8.89	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-
Unchecked	IC50	=	1.3	nM	8.89	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-
Cyclin-dependent kinase 2	IC50	=	6290.0	nM	5.2	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-
Unchecked	IC50	=	6290.0	nM	5.2	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-
Unchecked	IC50	=	6290.0	nM	5.2	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-
Cyclin-dependent kinase 2	IC50	=	7300.0	nM	5.14	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-
Unchecked	IC50	=	7300.0	nM	5.14	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-
Unchecked	IC50	=	7300.0	nM	5.14	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-
Unchecked	IC50	=	7300.0	nM	5.14	Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,...	-

Data from ChEMBL 36 via Core Engine