Compound Detail

CHEMBL5424446

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Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5424446
Phase	Preclinical
Structure Type	MOL
InChI Key	XAHMIJCNFUSTMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

516.5

MW (Da)

3.90

ALogP

HBA

HBD

108.3

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H22F2N6O3
MW	516.51
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.26

Activity Summary

IC50 8 meas. best 8.7

EC50 4 meas. best 7.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Diacylglycerol kinase zeta CHEMBL4105942	IC50	8.7	8.7	2.0	1
Diacylglycerol kinase iota CHEMBL5465280	IC50	8.52	8.52	3.0	1
Diacylglycerol kinase alpha CHEMBL4105787	IC50	8.3	8.3	5.0	1
Raji CHEMBL614628	IC50	7.43	7.43	37.0	2
Unchecked CHEMBL612545	EC50	7.19	6.6225	65.0	4
Diacylglycerol kinase gamma CHEMBL1075157	IC50	6.17	6.17	680.0	1
Diacylglycerol kinase beta CHEMBL4105755	IC50	6.0	6.0	1000.0	1
Diacylglycerol kinase kappa CHEMBL5465316	IC50	5.34	5.34	4600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	7644.35	ng.hr.mL-1	Mus musculus
AUC	24792.48	ng.hr.mL-1	Mus musculus
CL	0.0019	mL.min-1.kg-1	Mus musculus
Cmax	1080.0	nM	Mus musculus
F	65.0	%	Mus musculus
T1/2	22.5	hr	Mus musculus
Tmax	3.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Diacylglycerol kinase zeta	IC50	=	2.0	nM	8.7	Inhibition of human DGK zeta using 1, 2-Dilauroyl-sn-glycerol as substrate by AD...	37465293
Diacylglycerol kinase iota	IC50	=	3.0	nM	8.52	Inhibition of human DGK iota using 1, 2-Dilauroyl-sn-glycerol as substrate by AD...	37465293
Diacylglycerol kinase alpha	IC50	=	5.0	nM	8.3	Inhibition of human DGK alpha using 1, 2-Dilauroyl-sn-glycerol as substrate by A...	37465293
Raji	IC50	=	37.0	nM	7.43	Cytotoxicity against PD-1 positive human Raji cells measured after 24 hrs by Cel...	37465293
Raji	IC50	=	37.0	nM	7.43	Cytotoxicity against PD-1 negative human Raji cells measured after 24 hrs by Cel...	37465293
Unchecked	EC50	=	65.0	nM	7.19	Antiproliferative activity against human CD8-positive T cell measured after 24 h...	37465293
Unchecked	EC50	=	280.0	nM	6.55	Inhibition of DGK in human whole blood cell assessed as increase in IFNgamma lev...	37465293
Unchecked	EC50	=	340.0	nM	6.47	Inhibition of DGK in mouse T cell assessed as increase in IFNgamma level incubat...	37465293
Unchecked	EC50	=	520.0	nM	6.28	Inhibition of DGK in human whole blood cell assessed as increase in pERK level i...	37465293
Diacylglycerol kinase gamma	IC50	=	680.0	nM	6.17	Inhibition of human DGK gamma using 1, 2-Dilauroyl-sn-glycerol as substrate by A...	37465293
Diacylglycerol kinase beta	IC50	=	1000.0	nM	6.0	Inhibition of human DGK beta using 1, 2-Dilauroyl-sn-glycerol as substrate by AD...	37465293
Diacylglycerol kinase kappa	IC50	=	4600.0	nM	5.34	Inhibition of human DGK kappa using 1, 2-Dilauroyl-sn-glycerol as substrate by A...	37465293

Literature References

PubMed	DOI	Target Context	# Activities
37465293	10.1021/acsmedchemlett.3c00063	ADMET	10
37465293	10.1021/acsmedchemlett.3c00063	Unchecked	4
37465293	10.1021/acsmedchemlett.3c00063	Raji	2
37465293	10.1021/acsmedchemlett.3c00063	Mus musculus	2
37465293	10.1021/acsmedchemlett.3c00063	Diacylglycerol kinase alpha	1
37465293	10.1021/acsmedchemlett.3c00063	Diacylglycerol kinase beta	1
37465293	10.1021/acsmedchemlett.3c00063	Diacylglycerol kinase gamma	1
37465293	10.1021/acsmedchemlett.3c00063	Diacylglycerol kinase kappa	1
37465293	10.1021/acsmedchemlett.3c00063	Diacylglycerol kinase zeta	1
37465293	10.1021/acsmedchemlett.3c00063	Diacylglycerol kinase iota	1

Data from ChEMBL 36 via Core Engine