Compound Detail

CHEMBL5912136

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COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(CCO)CC4)cccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5912136
Phase	Preclinical
Structure Type	MOL
InChI Key	MCNSBCBQEPCLBT-GOSISDBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

533.6

MW (Da)

2.36

ALogP

HBA

HBD

136.5

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	8.15	8.15	7.0	4
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.6	5.6	2530.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	IC50	=	7.0	nM	8.15	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK1	IC50	=	7.0	nM	8.15	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK1	IC50	=	7.0	nM	8.15	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK1	IC50	=	7.0	nM	8.15	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	2530.0	nM	5.6	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK2	IC50	=	2530.0	nM	5.6	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK2	IC50	=	2530.0	nM	5.6	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	2530.0	nM	5.6	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-

Data from ChEMBL 36 via Core Engine