Compound Detail

CHEMBL6000621

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Nc1ccc(S(=O)(=O)Nc2ncc3cc4n(c3n2)C2(CCCCC2)CNC4=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6000621
Phase	Preclinical
Structure Type	MOL
InChI Key	YJGKHEQGTLAYHU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

2.22

ALogP

HBA

HBD

132.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK9/cyclin T1 CHEMBL2111389	IC50	6.74	6.74	183.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	6.54	6.54	287.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.49	6.49	322.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.44	6.44	361.0	1
CDK6/cyclin D3 CHEMBL2111448	IC50	6.04	6.04	920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK9/cyclin T1	IC50	=	183.0	nM	6.74	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
Cyclin-dependent kinase 2/cyclin E1	IC50	=	287.0	nM	6.54	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
CDK2/Cyclin A2	IC50	=	322.0	nM	6.49	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
Cyclin-dependent kinase 4/cyclin D1	IC50	=	361.0	nM	6.44	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-
CDK6/cyclin D3	IC50	=	920.0	nM	6.04	CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i...	-

Data from ChEMBL 36 via Core Engine