Compound Detail

CHEMBL5189171

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CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5189171
Phase	Preclinical
Structure Type	MOL
InChI Key	JJPWKYIZLQQUOF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.5

MW (Da)

3.45

ALogP

HBA

HBD

74.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.11

Kd 1 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK9/cyclin T1 CHEMBL2111389	IC50	7.11	7.11	78.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.51	6.51	309.0	1
CDK6/cyclin D1 CHEMBL2111455	IC50	6.01	6.01	985.0	1
Cyclin-dependent kinase 11A CHEMBL5416	Kd	5.38	5.38	4200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK9/cyclin T1	IC50	=	78.0	nM	7.11	Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed ...	35597007
Cyclin-dependent kinase 4/cyclin D1	IC50	=	309.0	nM	6.51	Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed ...	35597007
CDK6/cyclin D1	IC50	=	985.0	nM	6.01	Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed ...	35597007
Cyclin-dependent kinase 11A	Kd	=	4200.0	nM	5.38	Binding affinity to wild type human partial length CDK11A (D391 to K730 residues...	35597007

PubMed	DOI	Target Context	# Activities
35597007	10.1016/j.ejmech.2022.114433	Cyclin-dependent kinase 11A	2
35597007	10.1016/j.ejmech.2022.114433	Cyclin-dependent kinase 4/cyclin D1	1
35597007	10.1016/j.ejmech.2022.114433	CDK6/cyclin D1	1
35597007	10.1016/j.ejmech.2022.114433	CDK9/cyclin T1	1

Data from ChEMBL 36 via Core Engine