Compound Detail

CHEMBL3425865

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COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3425865
Phase	Preclinical
Structure Type	MOL
InChI Key	JONPTLGCLPUHKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

387.5

MW (Da)

3.22

ALogP

HBA

HBD

65.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H21N3O4S
MW	387.46
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-0.86

Activity Summary

Kd 11 meas. best 8.08

EC50 5 meas. best 5.79

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-G-associated kinase CHEMBL4355	Kd	8.08	8.0725	8.3	4
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	7.54	7.54	29.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	7.16	7.16	70.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.96	6.96	110.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	6.82	6.82	150.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	6.66	6.66	220.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Kd	6.5	6.5	320.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	6.15	6.15	710.0	1
Hepatitis C virus CHEMBL379	EC50	5.79	5.618	1640.0	5

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-G-associated kinase	Kd	=	8.3	nM	8.08	Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia...	25822739
Cyclin-G-associated kinase	Kd	=	8.3	nM	8.08	Binding affinity to GAK (unknown origin) assessed as dissociation constant	33539089
Cyclin-G-associated kinase	Kd	=	8.3	nM	8.08	Binding affinity to GAK (unknown origin) assessed as dissociation constant	33970631
Cyclin-G-associated kinase	Kd	=	8.9	nM	8.05	Binding affinity to GAK (unknown origin)	30768268
Mast/stem cell growth factor receptor Kit	Kd	=	29.0	nM	7.54	Binding affinity to human KIT	25822739
Platelet-derived growth factor receptor beta	Kd	=	70.0	nM	7.16	Binding affinity to human PDGFRbeta	25822739
Receptor-type tyrosine-protein kinase FLT3	Kd	=	110.0	nM	6.96	Binding affinity to human FLT3	25822739
Dual specificity mitogen-activated protein kinase kinase 5	Kd	=	150.0	nM	6.82	Binding affinity to human MEK5	25822739
Platelet-derived growth factor receptor alpha	Kd	=	220.0	nM	6.66	Binding affinity to human PDGFRalpha	25822739
Macrophage colony-stimulating factor 1 receptor	Kd	=	320.0	nM	6.5	Binding affinity to human CSF1R	25822739
Dual specificity protein kinase CLK2	Kd	=	710.0	nM	6.15	Binding affinity to human CLK2	25822739
Hepatitis C virus	EC50	=	1640.0	nM	5.79	Antiviral activity against Hepatitis C virus J6/JFH electroporated in human Huh7...	25822739
Hepatitis C virus	EC50	=	2130.0	nM	5.67	Antiviral activity against Hepatitis C virus J6/JFH infected in human Huh7.5 cel...	25822739
Hepatitis C virus	EC50	=	2500.0	nM	5.6	Antiviral activity against HCV	33539089
Hepatitis C virus	EC50	=	2550.0	nM	5.59	Antiviral activity against Hepatitis C virus J6/JFH infected in human Huh7.5 cel...	25822739
Hepatitis C virus	EC50	=	3600.0	nM	5.44	Antiviral activity against Hepatitis C virus H77 pseudoparticle assessed as inhi...	25822739

Literature References

PubMed	DOI	Target Context	# Activities
25822739	10.1021/jm501759m	Unchecked	7
25822739	10.1021/jm501759m	Hepatitis C virus	7
25822739	10.1021/jm501759m	Cyclin-G-associated kinase	5
25822739	10.1021/jm501759m	Dual specificity protein kinase CLK2	2
25822739	10.1021/jm501759m	Macrophage colony-stimulating factor 1 receptor	2
25822739	10.1021/jm501759m	Receptor-type tyrosine-protein kinase FLT3	2
25822739	10.1021/jm501759m	Mast/stem cell growth factor receptor Kit	2
25822739	10.1021/jm501759m	Dual specificity mitogen-activated protein kinase kinase 5	2
25822739	10.1021/jm501759m	Platelet-derived growth factor receptor alpha	2
25822739	10.1021/jm501759m	Platelet-derived growth factor receptor beta	2
25822739	10.1021/jm501759m	ADMET	2
33970631	10.1021/acs.jmedchem.1c00302	Cyclin-G-associated kinase	1
33539089	10.1021/acs.jmedchem.0c01467	Huh7.5.1	1
33539089	10.1021/acs.jmedchem.0c01467	Hepatitis C virus	1
33539089	10.1021/acs.jmedchem.0c01467	Cyclin-G-associated kinase	1
30768268	10.1021/acs.jmedchem.8b01213	Cyclin-G-associated kinase	1
30768268	10.1021/acs.jmedchem.8b01213	Receptor-interacting serine/threonine-protein kinase 2	1
25822739	10.1021/jm501759m	BMP-2-inducible protein kinase	1
25822739	10.1021/jm501759m	Serine/threonine-protein kinase 16	1
25822739	10.1021/jm501759m	AP2-associated protein kinase 1	1

Data from ChEMBL 36 via Core Engine