Compound Detail

CHEMBL4763821

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CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(OC)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4763821
Phase	Preclinical
Structure Type	MOL
InChI Key	RMWPGILRALSFPN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.5

MW (Da)

3.01

ALogP

HBA

HBD

82.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	6.7	6.7	202.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.38	6.38	421.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.45	5.45	3540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	IC50	=	202.0	nM	6.7	Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc...	33428419
Tyrosine-protein kinase JAK3	IC50	=	421.0	nM	6.38	Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc...	33428419
Tyrosine-protein kinase JAK2	IC50	=	3540.0	nM	5.45	Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc...	33428419

PubMed	DOI	Target Context	# Activities
33428419	10.1021/acs.jmedchem.0c01026	Unchecked	2
33428419	10.1021/acs.jmedchem.0c01026	Tyrosine-protein kinase JAK1	1
33428419	10.1021/acs.jmedchem.0c01026	Tyrosine-protein kinase JAK2	1
33428419	10.1021/acs.jmedchem.0c01026	Tyrosine-protein kinase JAK3	1

Data from ChEMBL 36 via Core Engine