Compound Detail

CHEMBL5567888

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CCn1nc(-c2ccc3c(c2)CCN3C(=O)CCc2ccccc2)c2c(N)n[nH]c(=O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5567888
Phase	Preclinical
Structure Type	MOL
InChI Key	YLBFCYDCTKBRDW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

2.91

ALogP

HBA

HBD

109.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 7.38

IC50 1 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L929 CHEMBL612267	EC50	7.38	7.38	42.1	1
HT-29 CHEMBL384	EC50	6.83	6.83	148.9	1
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	IC50	6.72	6.72	190.9	1
U-937 CHEMBL612794	EC50	6.63	6.63	232.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L929	EC50	=	42.11	nM	7.38	Anti-necroptosis activity against TSZ-induced mouse L929 cells	38171150
HT-29	EC50	=	148.9	nM	6.83	Anti-necroptosis activity against TSZ-induced human HT-29 cells	38171150
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	190.9	nM	6.72	Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay	38171150
U-937	EC50	=	232.1	nM	6.63	Anti-necroptosis activity against TSZ-induced human U-937 cells	38171150

PubMed	DOI	Target Context	# Activities
38171150	10.1016/j.ejmech.2023.116076	Receptor-interacting serine/threonine-protein kinase 1	1
38171150	10.1016/j.ejmech.2023.116076	HT-29	1
38171150	10.1016/j.ejmech.2023.116076	U-937	1
38171150	10.1016/j.ejmech.2023.116076	L929	1

Data from ChEMBL 36 via Core Engine