Compound Detail

CHEMBL4851694

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N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCNCC5)ccc4c3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4851694
Phase	Preclinical
Structure Type	MOL
InChI Key	POAXQSRRJSJZQI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

3.96

ALogP

HBA

HBD

81.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK8/Cyclin C CHEMBL3038474	IC50	8.24	8.24	5.8	1
Unchecked CHEMBL612545	IC50	6.67	6.585	216.0	2
Cyclin-dependent kinase 8/19 CHEMBL3885556	IC50	6.41	6.41	388.0	1
Cyclin-dependent kinase 8 CHEMBL5719	IC50	6.35	6.35	449.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK8/Cyclin C	IC50	=	5.8	nM	8.24	Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyc...	35114084
Unchecked	IC50	=	216.0	nM	6.67	Inhibition of CDK8/CDK19 in MV4-11 cells and measured after 7 days by Spectra ma...	35114084
Unchecked	IC50	=	316.0	nM	6.5	Inhibition of NF kappa B dependent CDK8/CDK19 in HEK293 cell incubated for 3 hrs...	35114084
Cyclin-dependent kinase 8/19	IC50	=	388.0	nM	6.41	Inhibition of CDK8/CDK19 in HEK293 cells by NF-kappaB reporter assay	-
Cyclin-dependent kinase 8	IC50	=	449.0	nM	6.35	Inhibition of CDK8 in TNF-alpha-induced HEK293 cells by NF-kappaB reporter assay	-

PubMed	DOI	Target Context	# Activities
35114084	10.1021/acs.jmedchem.1c01951	Unchecked	2
35114084	10.1021/acs.jmedchem.1c01951	CDK8/Cyclin C	1

Data from ChEMBL 36 via Core Engine