Compound Detail

CHEMBL4284023

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CN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC12CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4284023
Phase	Preclinical
Structure Type	MOL
InChI Key	VCBQNQKWRAHHIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

1.30

ALogP

HBA

HBD

88.9

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.54	7.3	29.0	3
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.39	7.39	40.4	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.16	6.16	694.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	IC50	=	29.0	nM	7.54	Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in pres...	30108938
Tyrosine-protein kinase JAK1	IC50	=	29.3	nM	7.53	In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	40.4	nM	7.39	In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,...	-
Tyrosine-protein kinase JAK1	IC50	=	148.0	nM	6.83	In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,...	-
Tyrosine-protein kinase JAK3	IC50	=	694.0	nM	6.16	In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,...	-

PubMed	DOI	Target Context	# Activities
30108938	10.1039/C7MD00568G	Tyrosine-protein kinase JAK1	2
30108938	10.1039/C7MD00568G	Tyrosine-protein kinase JAK2	1

Data from ChEMBL 36 via Core Engine