Compound Detail

CHEMBL5556266

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CC1(Cn2cc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(OC(F)(F)F)c3)c3c(N)n[nH]c(=O)c32)COC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5556266
Phase	Preclinical
Structure Type	MOL
InChI Key	KFHZLTRBSZRXEH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

553.5

MW (Da)

4.04

ALogP

HBA

HBD

115.5

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 8.97

Kd 2 meas. best 8.46

IC50 1 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L929 CHEMBL612267	EC50	8.97	8.97	1.1	1
U-937 CHEMBL612794	EC50	8.51	8.51	3.1	1
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	Kd	8.46	8.46	3.5	1
HT-29 CHEMBL384	EC50	8.34	8.34	4.6	1
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	IC50	7.22	7.22	59.8	1
Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199	Kd	5.77	5.77	1700.0	1

Parameter	Value	Units	Species
AUC	9644.69	ng.hr.mL-1	Mus musculus
AUC	9644.69	ng.hr.mL-1	Mus musculus
CL	18.4	mL.min-1.g-1	Homo sapiens
CL	17.33	mL.min-1.kg-1	Mus musculus
CL	17.33	mL.min-1.kg-1	Mus musculus
Cmax	2.698	ug.mL-1	Mus musculus
Cmax	8.037	ug.mL-1	Mus musculus
F	59.55	%	Mus musculus
T1/2	1.256	hr	Homo sapiens
T1/2	1.04	hr	Mus musculus
T1/2	0.83	hr	Mus musculus
Tmax	0.08	hr	Mus musculus
Tmax	0.08	hr	Mus musculus
Vd	1.24	L.kg-1	Mus musculus
Vd	1.24	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L929	EC50	=	1.06	nM	8.97	Anti-necroptosis activity against TSZ-induced mouse L929 cells	38171150
U-937	EC50	=	3.09	nM	8.51	Anti-necroptosis activity against TSZ-induced human U-937 cells	38171150
Receptor-interacting serine/threonine-protein kinase 1	Kd	=	3.5	nM	8.46	Binding affinity to RIPK1 (unknown origin) assessed as dissociation constant	38171150
HT-29	EC50	=	4.58	nM	8.34	Anti-necroptosis activity against TSZ-induced human HT-29 cells	38171150
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	59.8	nM	7.22	Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay	38171150
Receptor-interacting serine/threonine-protein kinase 3	Kd	=	1700.0	nM	5.77	Binding affinity to RIPK3 (unknown origin) assessed as dissociation constant	38171150

PubMed	DOI	Target Context	# Activities
38171150	10.1016/j.ejmech.2023.116076	ADMET	15
38171150	10.1016/j.ejmech.2023.116076	Receptor-interacting serine/threonine-protein kinase 1	4
38171150	10.1016/j.ejmech.2023.116076	Receptor-interacting serine/threonine-protein kinase 3	3
38171150	10.1016/j.ejmech.2023.116076	Mixed lineage kinase domain-like protein	3
38171150	10.1016/j.ejmech.2023.116076	HT-29	2
38171150	10.1016/j.ejmech.2023.116076	Mus musculus	2
38171150	10.1016/j.ejmech.2023.116076	Tyrosine-protein kinase Lyn	1
38171150	10.1016/j.ejmech.2023.116076	Vascular endothelial growth factor receptor 2	1
38171150	10.1016/j.ejmech.2023.116076	Eukaryotic translation initiation factor 2-alpha kinase 1	1
38171150	10.1016/j.ejmech.2023.116076	NT-3 growth factor receptor	1
38171150	10.1016/j.ejmech.2023.116076	BDNF/NT-3 growth factors receptor	1
38171150	10.1016/j.ejmech.2023.116076	High affinity nerve growth factor receptor	1
38171150	10.1016/j.ejmech.2023.116076	Angiopoietin-1 receptor	1
38171150	10.1016/j.ejmech.2023.116076	Vascular endothelial growth factor receptor 3	1
38171150	10.1016/j.ejmech.2023.116076	Vascular endothelial growth factor receptor 1	1
38171150	10.1016/j.ejmech.2023.116076	Discoidin domain-containing receptor 2	1
38171150	10.1016/j.ejmech.2023.116076	Unchecked	1
38171150	10.1016/j.ejmech.2023.116076	L929	1
38171150	10.1016/j.ejmech.2023.116076	U-937	1

Data from ChEMBL 36 via Core Engine