Compound Detail

CHEMBL4760406

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Cc1ccn2ncc(C(=O)Nc3c[nH]nc3-c3cc(Cl)ccc3OC(F)F)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4760406
Phase	Preclinical
Structure Type	MOL
InChI Key	HPBYRLWZNDBJOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.8

MW (Da)

3.93

ALogP

HBA

HBD

97.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.0

IC50 1 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	10.0	9.695	0.1	2
Tyrosine-protein kinase JAK1 CHEMBL2835	Ki	9.0	8.82	1.0	2
Janus Kinase (JAK) CHEMBL2363062	IC50	7.47	7.47	34.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Ki	=	0.1	nM	10.0	Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ...	30981576
Tyrosine-protein kinase JAK2	Ki	=	0.41	nM	9.39	JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase ...	-
Tyrosine-protein kinase JAK1	Ki	=	0.99	nM	9.0	Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ...	30981576
Tyrosine-protein kinase JAK1	Ki	=	2.29	nM	8.64	JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase ...	-
Janus Kinase (JAK)	IC50	=	34.0	nM	7.47	Inhibition of JAK in human BEAS-2B cells assessed as reduction in IL13-induced S...	30981576

PubMed	DOI	Target Context	# Activities
30981576	10.1016/j.bmcl.2019.04.008	Tyrosine-protein kinase JAK1	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

Data from ChEMBL 36 via Core Engine