Compound Detail

CHEMBL333687

ATORVASTATIN LACTONE

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CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL333687
Name	ATORVASTATIN LACTONE
Phase	Preclinical
Structure Type	MOL
InChI Key	OUCSEDFVYPBLLF-KAYWLYCHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

540.6

MW (Da)

6.79

ALogP

HBA

HBD

80.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247	IC50	8.52	7.6575	3.0	4
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402	IC50	8.15	8.15	7.0	1
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	IC50	5.58	5.58	2600.0	1
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	4.85	4.85	14000.0	1
ATP-binding cassette sub-family C member 2 CHEMBL5748	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	3.0	nM	8.52	Reductase Assay: All assays were carried out in a reaction buffer containing 100...	-
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	7.0	nM	8.15	Inhibition of HMG-CoA reductase activity in partially purified rat liver	1992137
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	7.0	nM	8.15	Inhibition of HMG-CoA Reductase (unknown origin)	38905482
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	25.0	nM	7.6	Inhibition of HMG-CoA reductase activity in partially purified rat liver	1992137
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	440.0	nM	6.36	Inhibition of HMG-CoA reductase activity in partially purified rat liver	1992137
Solute carrier organic anion transporter family member 1B1	IC50	=	2600.0	nM	5.58	TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17be...	15616150
ATP-dependent translocase ABCB1	IC50	=	14000.0	nM	4.85	TP_TRANSPORTER: inhibition of calcein-AM efflux in MDR1-expressing MDCK cells	15616150
ATP-binding cassette sub-family C member 2	IC50	=	15000.0	nM	4.82	TP_TRANSPORTER: inhibition of calcein-AM efflux in MRP2-expressing MDCK cells	15616150

PubMed	DOI	Target Context	# Activities
1992137	10.1021/jm00105a056	3-hydroxy-3-methylglutaryl-coenzyme A reductase	6
15616150	10.1124/dmd.104.002477	ATP-dependent translocase ABCB1	1
15616150	10.1124/dmd.104.002477	ATP-binding cassette sub-family C member 2	1
15616150	10.1124/dmd.104.002477	Solute carrier organic anion transporter family member 1B1	1
26750256	10.1016/j.bmcl.2015.12.069	Liver carboxylesterase 1	1
26750256	10.1016/j.bmcl.2015.12.069	ADMET	1
26750256	10.1016/j.bmcl.2015.12.069	Cocaine esterase	1
38905482	10.1021/acs.jmedchem.4c01347	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1

Data from ChEMBL 36 via Core Engine