Compound Detail

CHEMBL2178799

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Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2Cl)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178799
Phase	Preclinical
Structure Type	MOL
InChI Key	JDIZUWGLJSYCHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.2

MW (Da)

3.69

ALogP

HBA

HBD

77.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 9.4

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	9.4	8.88	0.4	3
Tyrosine-protein kinase JAK1 CHEMBL2835	Ki	8.55	7.755	2.8	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.5	7.5	32.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.37	7.37	42.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.87	6.87	135.0	1
Janus Kinase (JAK) CHEMBL2363062	IC50	6.64	6.64	230.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	6.4	6.4	400.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	6.34	6.34	459.0	1

Parameter	Value	Units	Species
CL	11.0	mL.min-1.kg-1	Rattus norvegicus
CL	12.0	mL.min-1.kg-1	Homo sapiens
CL	12.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Ki	=	0.4	nM	9.4	Inhibition of purified JAK2 incubated for 30 mins	23061660
Tyrosine-protein kinase JAK2	Ki	=	0.42	nM	9.38	Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ...	30981576
Tyrosine-protein kinase JAK1	Ki	=	2.8	nM	8.55	Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ...	30981576
Tyrosine-protein kinase JAK2	Ki	=	13.7	nM	7.86	Inhibition Assay: The activity of the isolated JAK1, JAK2 or TYK2 kinase domain ...	-
Tyrosine-protein kinase JAK1	IC50	=	32.0	nM	7.5	Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed...	30981576
Tyrosine-protein kinase JAK2	IC50	=	42.3	nM	7.37	Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphoryla...	23061660
Tyrosine-protein kinase JAK1	Ki	=	110.0	nM	6.96	Inhibition Assay: The activity of the isolated JAK1, JAK2 or TYK2 kinase domain ...	-
Tyrosine-protein kinase JAK3	Ki	=	135.0	nM	6.87	Inhibition Assay: The activity of the isolated JAK3 kinase domain was measured b...	-
Janus Kinase (JAK)	IC50	=	230.0	nM	6.64	Inhibition of JAK in human BEAS-2B cells assessed as reduction in IL13-induced S...	30981576
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	400.0	nM	6.4	Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expresse...	30981576
Non-receptor tyrosine-protein kinase TYK2	Ki	=	459.0	nM	6.34	Inhibition Assay: The activity of the isolated JAK1, JAK2 or TYK2 kinase domain ...	-

PubMed	DOI	Target Context	# Activities
23061660	10.1021/jm3012239	Unchecked	3
30981576	10.1016/j.bmcl.2019.04.008	ADMET	3
23061660	10.1021/jm3012239	Tyrosine-protein kinase JAK2	2
23061660	10.1021/jm3012239	Liver microsomes	2
30981576	10.1016/j.bmcl.2019.04.008	Tyrosine-protein kinase JAK1	2
30981576	10.1016/j.bmcl.2019.04.008	Leucine-rich repeat serine/threonine-protein kinase 2	2
23061660	10.1021/jm3012239	No relevant target	1
30981576	10.1016/j.bmcl.2019.04.008	Janus Kinase (JAK)	1
30981576	10.1016/j.bmcl.2019.04.008	Tyrosine-protein kinase JAK2	1
30981576	10.1016/j.bmcl.2019.04.008	Unchecked	1
30981576	10.1016/j.bmcl.2019.04.008	No relevant target	1

Data from ChEMBL 36 via Core Engine