Compound Detail

CHEMBL4541637

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4541637
Phase	Preclinical
Structure Type	MOL
InChI Key	OEONIHQPMGEGIL-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.6

MW (Da)

2.82

ALogP

HBA

HBD

116.2

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.72	7.5867	19.0	6
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.18	5.18	6600.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues...	32297743
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK1	IC50	=	120.0	nM	6.92	Inhibition of JAK1 in human NCI-H1975 cells assessed as decrease in STAT3 phosph...	32297743
Tyrosine-protein kinase JAK2	IC50	=	6600.0	nM	5.18	Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues...	32297743
Tyrosine-protein kinase JAK2	IC50	=	6620.0	nM	5.18	JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ...	-
Tyrosine-protein kinase JAK2	IC50	=	6620.0	nM	5.18	Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb...	-
Tyrosine-protein kinase JAK2	IC50	=	6620.0	nM	5.18	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	6620.0	nM	5.18	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-

PubMed	DOI	Target Context	# Activities
32297743	10.1021/acs.jmedchem.9b01392	Tyrosine-protein kinase JAK1	2
32297743	10.1021/acs.jmedchem.9b01392	Tyrosine-protein kinase JAK2	1
32297743	10.1021/acs.jmedchem.9b01392	Unchecked	1
32297743	10.1021/acs.jmedchem.9b01392	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine