Compound Detail

CHEMBL3693624

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N#CCC(=O)N1CCCCC12CCCN(c1ncnc3[nH]ccc13)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3693624
Phase	Preclinical
Structure Type	MOL
InChI Key	DHDGEXQRDYQYKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

2.22

ALogP

HBA

HBD

88.9

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.89	7.64	13.0	2
T-cell CHEMBL614309	IC50	7.07	7.07	86.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.2	6.2	630.0	1
Unchecked CHEMBL612545	IC50	5.41	5.41	3900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	13.0	nM	7.89	Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ...	-
Tyrosine-protein kinase JAK3	IC50	=	41.0	nM	7.39	Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected...	32511913
T-cell	IC50	=	86.0	nM	7.07	Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo...	32511913
Tyrosine-protein kinase Lck	IC50	=	630.0	nM	6.2	Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-...	32511913
Unchecked	IC50	=	3900.0	nM	5.41	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