Compound Detail

CHEMBL557101

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CC(=O)/C1=C/Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL557101
Phase	Preclinical
Structure Type	MOL
InChI Key	NYZNNKMKRXQWHA-GXDHUFHOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.4

MW (Da)

4.32

ALogP

HBA

HBD

73.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.15	8.15	7.0	1
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	6.27	6.27	540.0	1
Jurkat CHEMBL397	IC50	6.24	6.24	575.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	7.0	nM	8.15	Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biot...	19427203
MAP kinase-activated protein kinase 2	IC50	=	540.0	nM	6.27	Inhibition of MK2-mediated inhibition of biotinylated substrate phosphorylation	19427203
Jurkat	IC50	=	575.0	nM	6.24	Antiproliferative activity against JAK3 expressing IL2-stimulated human Jurkat c...	19427203

PubMed	DOI	Target Context	# Activities
19427203	10.1016/j.bmcl.2009.04.039	Jurkat	2
19427203	10.1016/j.bmcl.2009.04.039	Tyrosine-protein kinase JAK3	1
19427203	10.1016/j.bmcl.2009.04.039	Tyrosine-protein kinase SYK	1
19427203	10.1016/j.bmcl.2009.04.039	Tyrosine-protein kinase ZAP-70	1
19427203	10.1016/j.bmcl.2009.04.039	MAP kinase-activated protein kinase 2	1
19427203	10.1016/j.bmcl.2009.04.039	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine