Compound Detail

CHEMBL4525245

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(/C=C/C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4525245
Phase	Preclinical
Structure Type	MOL
InChI Key	YWVAPKXATJOMEM-XCVCLJGOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.4

MW (Da)

1.43

ALogP

HBA

HBD

195.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	6.75	6.275	180.0	4
Unchecked CHEMBL612545	Kd	6.64	6.64	230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Kd	=	180.0	nM	6.75	Binding affinity to human C-terminal thrombin cleavage site-fused/ 6xHis-tagged ...	32329617
Tyrosine-protein kinase JAK2	Kd	=	200.0	nM	6.7	Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xH...	32329617
Unchecked	Kd	=	230.0	nM	6.64	Binding affinity to human C-terminal thrombin cleavage site-fused/6xHis-tagged J...	32329617
Tyrosine-protein kinase JAK2	Kd	=	374.0	nM	6.43	Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xH...	32329617
Tyrosine-protein kinase JAK2	Kd	=	6000.0	nM	5.22	Binding affinity to wild type human N-terminal TEV cleavage site-fused/His6-tagg...	32329617

PubMed	DOI	Target Context	# Activities
32329617	10.1021/acs.jmedchem.0c00192	Tyrosine-protein kinase JAK2	4
32329617	10.1021/acs.jmedchem.0c00192	Unchecked	2

Data from ChEMBL 36 via Core Engine