Compound Detail

CHEMBL5830364

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COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)C[C@H]4C)cccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5830364
Phase	Preclinical
Structure Type	MOL
InChI Key	MSYQGSAZPSHEQG-QZTJIDSGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.6

MW (Da)

3.38

ALogP

HBA

HBD

116.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.89	7.89	13.0	4
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.19	5.19	6480.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	IC50	=	13.0	nM	7.89	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK1	IC50	=	13.0	nM	7.89	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK1	IC50	=	13.0	nM	7.89	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK1	IC50	=	13.0	nM	7.89	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	6480.0	nM	5.19	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK2	IC50	=	6480.0	nM	5.19	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK2	IC50	=	6480.0	nM	5.19	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	6480.0	nM	5.19	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-

Data from ChEMBL 36 via Core Engine