Compound Detail

CHEMBL136106

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CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CC)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL136106
Phase	Preclinical
Structure Type	MOL
InChI Key	CUAUTGRQMYJPFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.6

MW (Da)

4.94

ALogP

HBA

HBD

72.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	IC50	8.4	8.4	4.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	7.82	7.82	15.0	1
Platelet-derived growth factor receptor CHEMBL2096980	IC50	7.51	7.51	31.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3074	IC50	7.51	7.51	31.0	1
Platelet-derived growth factor receptor (PDGFr) CHEMBL2111344	IC50	7.24	7.24	58.0	1
Fibroblast growth factor receptor CHEMBL2111391	IC50	7.06	7.06	88.0	1
C6 CHEMBL614657	IC50	5.31	5.11	4900.0	3
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
AUC	525.0	0-tIdc	Rattus norvegicus
AUC	828.0	0-infinity	Rattus norvegicus
Cmax	171.12	nM	Rattus norvegicus
T1/2	6.65	hr	Rattus norvegicus
Tmax	2.67	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	IC50	=	4.0	nM	8.4	Inhibition of human ALK2 using casein as substrate incubated for 30 mins in pres...	33601309
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	15.0	nM	7.82	Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP ...	33601309
Platelet-derived growth factor receptor	IC50	=	31.0	nM	7.51	Inhibition against of platelet-derived growth factor receptor (PDGFr)	9784112
Proto-oncogene tyrosine-protein kinase Src	IC50	=	31.0	nM	7.51	Inhibition of mouse c-Src tyrosine kinase	9784112
Platelet-derived growth factor receptor (PDGFr)	IC50	=	58.0	nM	7.24	Inhibition of PDGF-stimulated Platelet-derived growth factor receptor autophosph...	9784112
Fibroblast growth factor receptor	IC50	=	88.0	nM	7.06	Inhibition of mouse fibroblast growth factor receptor tyrosine kinase (FGFr)	9784112
C6	IC50	=	4900.0	nM	5.31	C6 glioma 3-day proliferation followed by soft agar growth with continuous treat...	9784112
C6	IC50	=	7200.0	nM	5.14	Inhibition of rat C6 glioma cell proliferation in sulforhodamine B assay	9784112
C6	IC50	=	13200.0	nM	4.88	C6 glioma 3-day proliferation followed by soft agar growth without treatment	9784112
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	30000.0	nM	4.52	Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as subs...	33601309

PubMed	DOI	Target Context	# Activities
9784112	10.1021/jm980398y	C6	7
9784112	10.1021/jm980398y	Rattus norvegicus	5
9784112	10.1021/jm980398y	Mus musculus	4
9784112	10.1021/jm980398y	DU-145	4
9784112	10.1021/jm980398y	Platelet-derived growth factor receptor (PDGFr)	2
9784112	10.1021/jm980398y	Platelet-derived growth factor receptor	1
9784112	10.1021/jm980398y	Fibroblast growth factor receptor	1
9784112	10.1021/jm980398y	Proto-oncogene tyrosine-protein kinase Src	1
33601309	10.1016/j.ejmech.2021.113252	Activin receptor type-1	1
33601309	10.1016/j.ejmech.2021.113252	Receptor-interacting serine/threonine-protein kinase 2	1
33601309	10.1016/j.ejmech.2021.113252	Nucleotide-binding oligomerization domain-containing protein 2	1

Data from ChEMBL 36 via Core Engine