Compound Detail

CHEMBL259796

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C[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259796
Phase	Preclinical
Structure Type	MOL
InChI Key	OVRPUVGBRNDNAS-VIFPVBQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.7

MW (Da)

3.18

ALogP

HBA

HBD

57.8

PSA (Å²)

0.95

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.04

IC50 1 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Jurkat CHEMBL397	EC50	7.04	7.04	92.0	1
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	IC50	6.43	6.43	370.0	1

Parameter	Value	Units	Species
CL	5.9	mL.min-1.g-1	Mus musculus
T1/2	3.933	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Jurkat	EC50	=	92.0	nM	7.04	Inhibition of TNF-alpha-induced necroptosis in FADD-deficient human Jurkat T cel...	18467094
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	370.0	nM	6.43	Inhibition of RIPK1 kinase domain (unknown origin) (1 to 312 domain) incubated f...	36346971

PubMed	DOI	Target Context	# Activities
18467094	10.1016/j.bmcl.2008.04.048	Liver	2
18467094	10.1016/j.bmcl.2008.04.048	Jurkat	2
18467094	10.1016/j.bmcl.2008.04.048	L929	2
18467094	10.1016/j.bmcl.2008.04.048	Unchecked	1
36346971	10.1021/acs.jmedchem.2c01518	Receptor-interacting serine/threonine-protein kinase 1	1

Data from ChEMBL 36 via Core Engine