Compound Detail

CHEMBL2441340

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Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2441340
Phase	Preclinical
Structure Type	MOL
InChI Key	PRWSIEBRGXYXAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

3.19

ALogP

HBA

HBD

89.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

IC50 10 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	10.0	9.36	0.1	2
Eukaryotic translation initiation factor 2-alpha kinase 3 CHEMBL6030	IC50	9.1	8.31	0.8	2
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	IC50	7.16	7.16	69.1	1
Eukaryotic translation initiation factor 2-alpha kinase 1 CHEMBL6029	IC50	6.34	6.34	460.0	1
Interferon-induced, double-stranded RNA-activated protein kinase CHEMBL5785	IC50	6.04	6.04	905.0	1
eIF-2-alpha kinase GCN2 CHEMBL5358	IC50	5.47	5.47	3388.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.71	4.71	19700.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.61	4.61	24700.0	1

Parameter	Value	Units	Species
AUC	6210.0	ng.hr.mL-1	Canis lupus familiaris
AUC	8015.7	ng.hr.mL-1	Rattus norvegicus
AUC	13378.6	ng.hr.mL-1	Mus musculus
AUC	3128.5	ng.hr.mL-1	Canis lupus familiaris
AUC	3921.0	ng.hr.mL-1	Rattus norvegicus
AUC	3270.0	ng.hr.mL-1	Mus musculus
CL	15.5	mL.min-1.kg-1	Canis lupus familiaris
CL	10.5	mL.min-1.kg-1	Mus musculus
CL	9.5	mL.min-1.kg-1	Rattus norvegicus
F	100.0	%	Canis lupus familiaris
F	100.0	%	Rattus norvegicus
F	52.0	%	Mus musculus
T1/2	3.1	hr	Canis lupus familiaris
T1/2	1.4	hr	Rattus norvegicus
T1/2	1.25	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.1	nM	10.0	Anti-necroptic activity in TNF mediated cell death in mouse L929sAhFas cells pre...	36346971
Eukaryotic translation initiation factor 2-alpha kinase 3	IC50	=	0.8	nM	9.1	Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) ...	24900593
Unchecked	IC50	=	1.9	nM	8.72	Anti-necroptic activity in TNF mediated cell death in human MEF cells preincubat...	36346971
Eukaryotic translation initiation factor 2-alpha kinase 3	IC50	=	30.0	nM	7.52	Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cel...	24900593
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	69.1	nM	7.16	Inhibition of GST tagged human recombinant RIPK1 incubated for 4 hrs by ADP-Glo ...	36346971
Eukaryotic translation initiation factor 2-alpha kinase 1	IC50	=	460.0	nM	6.34	Inhibition of HRI (unknown origin) assessed as EIF2AK1 phosphorylation	24900593
Interferon-induced, double-stranded RNA-activated protein kinase	IC50	=	905.0	nM	6.04	Inhibition of PKR (unknown origin) assessed as EIF2AK2 phosphorylation	24900593
eIF-2-alpha kinase GCN2	IC50	=	3388.0	nM	5.47	Inhibition of GCN2 (unknown origin) assessed as EIF2AK4 phosphorylation	24900593
Cytochrome P450 3A4	IC50	=	19700.0	nM	4.71	Inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate aft...	24900593
Cytochrome P450 2C9	IC50	=	24700.0	nM	4.61	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate aft...	24900593

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	HEK-293T	8
-	10.6019/CHEMBL5303304	Fibroblast	8
24900593	10.1021/ml400228e	Rattus norvegicus	6
24900593	10.1021/ml400228e	Mus musculus	6
24900593	10.1021/ml400228e	Canis familiaris	6
-	10.6019/CHEMBL5303304	U2OS	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
24900593	10.1021/ml400228e	Unchecked	3
36346971	10.1021/acs.jmedchem.2c01518	Unchecked	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
24900593	10.1021/ml400228e	Eukaryotic translation initiation factor 2-alpha kinase 3	2
24900593	10.1021/ml400228e	Cytochrome P450 3A4	2
24900593	10.1021/ml400228e	Cytochrome P450 1A2	1
24900593	10.1021/ml400228e	Cytochrome P450 2C9	1
-	10.6019/CHEMBL5308504	Bromodomain-containing protein 4	1
24900593	10.1021/ml400228e	Cytochrome P450 2C19	1
24900593	10.1021/ml400228e	Cytochrome P450 2C8	1
24900593	10.1021/ml400228e	Eukaryotic translation initiation factor 2-alpha kinase 1	1
24900593	10.1021/ml400228e	Interferon-induced, double-stranded RNA-activated protein kinase	1

Data from ChEMBL 36 via Core Engine