Compound Detail

CHEMBL4086487

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CC(=O)Nc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4086487
Phase	Preclinical
Structure Type	MOL
InChI Key	BKXGAUBREGVJQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.5

MW (Da)

3.21

ALogP

HBA

HBD

107.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.24

EC50 1 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 8 CHEMBL5719	EC50	9.4	9.4	0.4	1
CDK8/Cyclin C CHEMBL3038474	IC50	9.24	9.24	0.6	1
Cyclin-C/Cyclin-dependent kinase 19 CHEMBL3883323	IC50	9.24	9.24	0.6	1

Parameter	Value	Units	Species
CL	61.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 8	EC50	=	0.4	nM	9.4	Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphoryl...	28302507
Cyclin-C/Cyclin-dependent kinase 19	IC50	=	0.57	nM	9.24	Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown ori...	28302507
CDK8/Cyclin C	IC50	=	0.57	nM	9.24	Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown orig...	28302507

PubMed	DOI	Target Context	# Activities
28302507	10.1016/j.bmc.2017.02.038	Cyclin-C/Cyclin-dependent kinase 19	1
28302507	10.1016/j.bmc.2017.02.038	No relevant target	1
28302507	10.1016/j.bmc.2017.02.038	Liver	1
28302507	10.1016/j.bmc.2017.02.038	Cyclin-dependent kinase 8	1
28302507	10.1016/j.bmc.2017.02.038	CDK8/Cyclin C	1

Data from ChEMBL 36 via Core Engine