Compound Detail

CHEMBL5816556

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NC(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5816556
Phase	Preclinical
Structure Type	MOL
InChI Key	YPSCKJWJIXZMSC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

2.39

ALogP

HBA

HBD

127.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	7.48	7.48	33.0	1
Cyclin-dependent kinase 5 activator 1 CHEMBL2783	IC50	7.11	7.11	78.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	7.09	7.09	81.0	1
CDK3/Cyclin E CHEMBL3038471	IC50	7.02	7.02	96.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	6.93	6.93	118.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.6	6.6	253.0	1
CDK6/cyclin D3 CHEMBL2111448	IC50	6.24	6.24	578.0	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	6.24	6.24	579.0	1
Cyclin-dependent kinase 1 CHEMBL308	IC50	6.24	6.24	574.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin E1	IC50	=	33.0	nM	7.48	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
Cyclin-dependent kinase 5 activator 1	IC50	=	78.0	nM	7.11	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
CDK2/Cyclin A2	IC50	=	81.0	nM	7.09	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
CDK3/Cyclin E	IC50	=	96.0	nM	7.02	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
CDK9/cyclin T1	IC50	=	118.0	nM	6.93	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
Cyclin-dependent kinase 4/cyclin D1	IC50	=	253.0	nM	6.6	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
CDK6/cyclin D3	IC50	=	578.0	nM	6.24	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
Cyclin-dependent kinase 1	IC50	=	574.0	nM	6.24	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
Cyclin-dependent kinase 7	IC50	=	579.0	nM	6.24	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-

Data from ChEMBL 36 via Core Engine