Compound Detail

CHEMBL4788474

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COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2c[nH]nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4788474
Phase	Preclinical
Structure Type	MOL
InChI Key	NBFASNUBTMTAFQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.8

MW (Da)

3.27

ALogP

HBA

HBD

97.7

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.46

IC50 1 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	9.46	9.285	0.3	2
Tyrosine-protein kinase JAK1 CHEMBL2835	Ki	9.22	9.045	0.6	2
Janus Kinase (JAK) CHEMBL2363062	IC50	7.7	7.7	20.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Ki	=	0.35	nM	9.46	JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase ...	-
Tyrosine-protein kinase JAK1	Ki	=	0.6	nM	9.22	Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ...	30981576
Tyrosine-protein kinase JAK2	Ki	=	0.78	nM	9.11	Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ...	30981576
Tyrosine-protein kinase JAK1	Ki	=	1.35	nM	8.87	JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase ...	-
Janus Kinase (JAK)	IC50	=	20.0	nM	7.7	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