Compound Detail

CHEMBL4639538

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CN(c1ccnc(Nc2ccc(C(N)=O)cc2)n1)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4639538
Phase	Preclinical
Structure Type	MOL
InChI Key	IXHHBCLGJOFBRU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.4

MW (Da)

3.09

ALogP

HBA

HBD

84.1

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.96	6.96	110.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.34	6.34	460.0	1
T-cell CHEMBL614309	IC50	6.32	6.32	480.0	1
Unchecked CHEMBL612545	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	110.0	nM	6.96	Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected...	32511913
Tyrosine-protein kinase Lck	IC50	=	460.0	nM	6.34	Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-...	32511913
T-cell	IC50	=	480.0	nM	6.32	Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo...	32511913
Unchecked	IC50	=	1100.0	nM	5.96	Cytotoxicity against human NHLF cells incubated for 3 days by [3H]thymidine inco...	32511913

PubMed	DOI	Target Context	# Activities
32511913	10.1021/acs.jmedchem.0c00450	Tyrosine-protein kinase JAK3	1
32511913	10.1021/acs.jmedchem.0c00450	Tyrosine-protein kinase Lck	1
32511913	10.1021/acs.jmedchem.0c00450	T-cell	1
32511913	10.1021/acs.jmedchem.0c00450	Unchecked	1

Data from ChEMBL 36 via Core Engine