Compound Detail

CHEMBL11804

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Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL11804
Phase	Preclinical
Structure Type	MOL
InChI Key	NTDIRNUKAZNMSW-QKPRLWPNSA-M
Parent Compound	CHEMBL1204677
Active Moiety	CHEMBL1204677

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

456.4

MW (Da)

2.59

ALogP

HBA

HBD

121.4

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H21F2N4NaO4
MW	478.43
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-0.30

Activity Summary

IC50 13 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247	IC50	7.89	6.9783	13.0	6
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL2764	IC50	7.37	7.37	43.0	1
Rattus norvegicus CHEMBL376	IC50	6.97	6.3233	108.0	3
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402	IC50	5.87	5.73	1340.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	13.0	nM	7.89	Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.	1992149
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	21.0	nM	7.68	Compound was evaluated for inhibitory activity against HMG-CoA reductase in live...	-
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	21.0	nM	7.68	Compound was evaluated for inhibitory activity against rat hepatocyte	-
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	43.0	nM	7.37	In vitro inhibitory activity was measured against rat liver HMG-CoA reductase	2231596
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	43.0	nM	7.37	In vitro inhibitory activity against isolated enzyme HMG-CoA reductase	-
Rattus norvegicus	IC50	=	108.0	nM	6.97	Incorporation of [14C]- acetate into sterols measured in rat liver.	1992149
Rattus norvegicus	IC50	=	638.0	nM	6.2	Incorporation of [14C]- acetate into sterols measured in rat testis.	1992149
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	1340.0	nM	5.87	Compound was evaluated for inhibitory activity against HMG-CoA reductase in HepG...	-
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	1600.0	nM	5.8	Compound was evaluated for inhibitory activity against HMG-CoA reductase in adre...	-
Rattus norvegicus	IC50	=	1579.0	nM	5.8	Incorporation of [14C]- acetate into sterols measured in rat spleen.	1992149
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	1800.0	nM	5.75	Compound was evaluated for inhibitory activity against HMG-CoA reductase in test...	-
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	3000.0	nM	5.52	Compound was evaluated for inhibitory activity against HMG-CoA reductase in bovi...	-
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	3200.0	nM	5.5	Compound was evaluated for inhibitory activity against HMG-CoA reductase in sple...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(00)80623-X	3-hydroxy-3-methylglutaryl-coenzyme A reductase	8
2231596	10.1021/jm00173a013	3-hydroxy-3-methylglutaryl-coenzyme A reductase	5
2231596	10.1021/jm00173a013	Rattus norvegicus	5
1992149	10.1021/jm00105a071	Rattus norvegicus	3
1992149	10.1021/jm00105a071	NON-PROTEIN TARGET	2
-	10.1016/S0960-894X(00)80623-X	Unchecked	1
1992149	10.1021/jm00105a071	No relevant target	1
1992149	10.1021/jm00105a071	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1

Data from ChEMBL 36 via Core Engine