Compound Detail

CHEMBL3407504

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CNc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3407504
Phase	Preclinical
Structure Type	MOL
InChI Key	AOPRQCPYNNEYPV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

556.6

MW (Da)

5.74

ALogP

HBA

HBD

117.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.52

EC50 2 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Eukaryotic translation initiation factor 2-alpha kinase 3 CHEMBL6030	IC50	8.52	7.358	3.0	5
eIF-2-alpha kinase GCN2 CHEMBL5358	IC50	7.38	7.38	42.0	1
Eukaryotic translation initiation factor 2-alpha kinase 3 CHEMBL6030	EC50	6.89	6.89	130.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	EC50	6.72	6.72	190.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	6.52	6.52	300.0	1

Parameter	Value	Units	Species
CL	29.0	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Eukaryotic translation initiation factor 2-alpha kinase 3	IC50	=	3.0	nM	8.52	Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli usi...	25587754
Eukaryotic translation initiation factor 2-alpha kinase 3	IC50	=	12.0	nM	7.92	Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophospho...	25587754
Eukaryotic translation initiation factor 2-alpha kinase 3	IC50	=	17.0	nM	7.77	Inhibition of GCN2 phosphorylation in human U2OS cells preincubated for 1 hr fol...	25587754
eIF-2-alpha kinase GCN2	IC50	=	42.0	nM	7.38	Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli usi...	25587754
Eukaryotic translation initiation factor 2-alpha kinase 3	EC50	=	130.0	nM	6.89	Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thap...	25587754
Serine/threonine-protein kinase B-raf	EC50	=	190.0	nM	6.72	Inhibition of B-Raf in human MIAPaCa2 cells assessed as inhibition of MAPK signa...	25587754
Serine/threonine-protein kinase B-raf	IC50	=	300.0	nM	6.52	Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)	25587754
Eukaryotic translation initiation factor 2-alpha kinase 3	IC50	=	480.0	nM	6.32	Inhibition of PERK in human HT1080 cells assessed as inhibition of thapsigargin-...	25587754
Eukaryotic translation initiation factor 2-alpha kinase 3	IC50	=	550.0	nM	6.26	Inhibition of GCN2 in amino acid starved human HT1080 cells assessed as inhibiti...	25587754

PubMed	DOI	Target Context	# Activities
25587754	10.1021/jm5017494	Eukaryotic translation initiation factor 2-alpha kinase 3	6
25587754	10.1021/jm5017494	Serine/threonine-protein kinase B-raf	2
25587754	10.1021/jm5017494	eIF-2-alpha kinase GCN2	1
25587754	10.1021/jm5017494	Unchecked	1
25587754	10.1021/jm5017494	ADMET	1

Data from ChEMBL 36 via Core Engine