Compound Detail

CHEMBL4563864

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COCCn1cc(Nc2cc(NCc3cccc(NC(=O)CC#N)c3)ncn2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4563864
Phase	Preclinical
Structure Type	MOL
InChI Key	PGFCUURGDGQBFK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.4

MW (Da)

2.53

ALogP

HBA

HBD

129.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.14	8.14	7.3	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	5.9	5.9	1262.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	5.76	5.76	1740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	7.3	nM	8.14	Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins follo...	30853331
Tyrosine-protein kinase JAK1	IC50	=	1262.0	nM	5.9	Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins follo...	30853331
Non-receptor tyrosine-protein kinase TYK2	IC50	=	1740.0	nM	5.76	Inhibition of human TYK2 using TK-substrate-biotin preincubated for 5 mins follo...	30853331

PubMed	DOI	Target Context	# Activities
30853331	10.1016/j.bmc.2019.03.009	Unchecked	2
30853331	10.1016/j.bmc.2019.03.009	Tyrosine-protein kinase JAK3	1
30853331	10.1016/j.bmc.2019.03.009	Tyrosine-protein kinase JAK2	1
30853331	10.1016/j.bmc.2019.03.009	Tyrosine-protein kinase JAK1	1
30853331	10.1016/j.bmc.2019.03.009	Non-receptor tyrosine-protein kinase TYK2	1

Data from ChEMBL 36 via Core Engine