Compound Detail

CHEMBL4752776

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O=C(O)CSc1ncnc2cc(-c3cc4ccccc4s3)sc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4752776
Phase	Preclinical
Structure Type	MOL
InChI Key	BNYXRPMABDQJJR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

358.5

MW (Da)

4.75

ALogP

HBA

HBD

63.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C16H10N2O2S3
MW	358.47
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-1.49

Activity Summary

IC50 7 meas. best 7.47

Kd 7 meas. best 8.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase 17B CHEMBL3980	Kd	8.25	8.25	5.6	2
Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284	Kd	7.68	7.68	21.0	1
Serine/threonine-protein kinase 17B CHEMBL3980	IC50	7.47	7.22	34.0	3
Calcium/calmodulin-dependent protein kinase kinase 1 CHEMBL5256	Kd	7.31	7.31	49.0	1
Aurora kinase B CHEMBL2185	Kd	6.96	6.96	110.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Kd	6.36	6.36	440.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Kd	5.82	5.82	1500.0	1
Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284	IC50	5.62	5.62	2400.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	IC50	5.33	5.33	4700.0	1
Calcium/calmodulin-dependent protein kinase kinase 1 CHEMBL5256	IC50	5.28	5.28	5200.0	1
Aurora kinase B CHEMBL2185	IC50	5.05	5.05	8900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase 17B	Kd	=	5.6	nM	8.25	Binding affinity to N-terminal His-tagged STK17B kinase domain (25 to 329 residu...	33215924
Serine/threonine-protein kinase 17B	Kd	=	5.6	nM	8.25	Binding affinity to human STK17B assessed as displacement of immobilized ligand ...	33215924
Calcium/calmodulin-dependent protein kinase kinase 2	Kd	=	21.0	nM	7.68	Binding affinity to human CAMKK2 assessed as displacement of immobilized ligand ...	33215924
Serine/threonine-protein kinase 17B	IC50	=	34.0	nM	7.47	Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (u...	33215924
Serine/threonine-protein kinase 17B	IC50	=	34.0	nM	7.47	Inhibition of human STK17B in presence of ATP at Km level	33215924
Calcium/calmodulin-dependent protein kinase kinase 1	Kd	=	49.0	nM	7.31	Binding affinity to human CAMKK1 assessed as displacement of immobilized ligand ...	33215924
Aurora kinase B	Kd	=	110.0	nM	6.96	Binding affinity to human AURKB assessed as displacement of immobilized ligand b...	33215924
Serine/threonine-protein kinase 17B	IC50	=	190.0	nM	6.72	Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) ex...	33215924
Serine/threonine-protein kinase 17A	Kd	=	440.0	nM	6.36	Binding affinity to human STK17A assessed as displacement of immobilized ligand ...	33215924
Serine/threonine-protein kinase pim-2	Kd	=	1500.0	nM	5.82	Binding affinity to human PIM2 assessed as displacement of immobilized ligand by...	33215924
Calcium/calmodulin-dependent protein kinase kinase 2	IC50	=	2400.0	nM	5.62	Binding affinity to human CAMKK2 incubated for 2 hrs by nano-BRET assay based ce...	33215924
Serine/threonine-protein kinase 17A	IC50	=	4700.0	nM	5.33	Inhibition of human STK17A in presence of ATP at Km level	33215924
Calcium/calmodulin-dependent protein kinase kinase 1	IC50	=	5200.0	nM	5.28	Inhibition of human CAMKK1 in presence of ATP at Km level	33215924
Aurora kinase B	IC50	=	8900.0	nM	5.05	Inhibition of human AURKB in presence of ATP at Km level	33215924

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724696	U2OS	8
33215924	10.1021/acs.jmedchem.0c01174	Serine/threonine-protein kinase 17B	7
33215924	10.1021/acs.jmedchem.0c01174	Serine/threonine-protein kinase 17A	5
33215924	10.1021/acs.jmedchem.0c01174	Calcium/calmodulin-dependent protein kinase kinase 2	4
33215924	10.1021/acs.jmedchem.0c01174	Aurora kinase B	4
33215924	10.1021/acs.jmedchem.0c01174	Serine/threonine-protein kinase 38-like	4
33215924	10.1021/acs.jmedchem.0c01174	Hepatocyte growth factor receptor	3
33215924	10.1021/acs.jmedchem.0c01174	Serine/threonine-protein kinase Nek6	3
33215924	10.1021/acs.jmedchem.0c01174	Serine/threonine-protein kinase pim-2	3
33215924	10.1021/acs.jmedchem.0c01174	Wee1-like protein kinase	3
33215924	10.1021/acs.jmedchem.0c01174	Calcium/calmodulin-dependent protein kinase kinase 1	3
33215924	10.1021/acs.jmedchem.0c01174	ADMET	1
33215924	10.1021/acs.jmedchem.0c01174	No relevant target	1
33215924	10.1021/acs.jmedchem.0c01174	Unchecked	1

Data from ChEMBL 36 via Core Engine