Compound Detail

CHEMBL5173236

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Cc1nc(N2CCN(C)CC2C)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5173236
Phase	Preclinical
Structure Type	MOL
InChI Key	VPDSZVYUHWYXCW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.4

MW (Da)

4.85

ALogP

HBA

HBD

87.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.79	6.79	164.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	6.74	6.74	181.0	1
CDK6/cyclin D1 CHEMBL2111455	IC50	6.3	6.3	498.0	1
Cyclin-dependent kinase 11A CHEMBL5416	IC50	6.21	6.21	620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D1	IC50	=	164.0	nM	6.79	Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed ...	35597007
CDK9/cyclin T1	IC50	=	181.0	nM	6.74	Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed ...	35597007
CDK6/cyclin D1	IC50	=	498.0	nM	6.3	Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed ...	35597007
Cyclin-dependent kinase 11A	IC50	=	620.0	nM	6.21	Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transf...	35597007

PubMed	DOI	Target Context	# Activities
35597007	10.1016/j.ejmech.2022.114433	Cyclin-dependent kinase 11A	1
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