Compound Detail

CHEMBL382085

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CN1C(=O)C(Cc2c[nH]c3c(Cl)cccc23)NC1=S

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL382085
Phase	Preclinical
Structure Type	MOL
InChI Key	OKOAUGRWEJDVCB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.8

MW (Da)

2.08

ALogP

HBA

HBD

48.1

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.75

IC50 2 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Jurkat CHEMBL397	EC50	6.75	6.75	180.0	2
Jurkat CHEMBL397	IC50	6.75	6.75	180.0	1
Molecular identity unknown CHEMBL612546	IC50	6.74	6.74	182.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Jurkat	EC50	=	180.0	nM	6.75	Effective concentration required for inhibition of necroptosis in FADD deficient...	16153840
Jurkat	EC50	=	180.0	nM	6.75	Inhibition of cellular necroptosis in TNFalpha treated FADD deficient human Jurk...	18408713
Jurkat	IC50	=	180.0	nM	6.75	Antiproliferative activity against human Jurkat cells assessed as reduction in c...	38199165
Molecular identity unknown	IC50	=	182.0	nM	6.74	Inhibition of death receptor signaling mediated necroptotic cell death in human ...	16408008

PubMed	DOI	Target Context	# Activities
16408008	10.1038/nchembio711	Mus musculus	14
16153840	10.1016/j.bmcl.2005.07.077	Jurkat	1
18408713	10.1038/nchembio.83	Jurkat	1
18408713	10.1038/nchembio.83	Receptor-interacting serine/threonine-protein kinase 1	1
16408008	10.1038/nchembio711	Jurkat	1
16408008	10.1038/nchembio711	Molecular identity unknown	1
38199165	10.1016/j.ejmech.2024.116123	Jurkat	1

Data from ChEMBL 36 via Core Engine