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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1487
CHEMBL1487
Compound Name ATORVASTATIN
ChEMBL Synonyms LIPITOR | SORTIS | ATORVASTATIN CALCIUM | TAHOR | PREVENCOR | CARDYL | ATORVASTATIN | ZARATOR | CI-981
Max Phase 4 (Approved)
Trade Names CARDYL | LIPITOR | TAHOR | SORTIS | ZARATOR | PREVENCOR | ATORVASTATIN CALCIUM
Molecular Formula C33H35FN2O5

Additional synonyms for CHEMBL1487 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@@H]( ...
Download SMILES
Standard InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-2 ...
Download InChI
Standard InChI Key XUKUURHRXDUEBC-KAYWLYCHSA-N

Sources

  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1487

Molecule Features

CHEMBL1487 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
HMG-CoA reductase inhibitor HMG-CoA reductase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease3ClinicalTrials
ClinicalTrials
Coronary DiseaseD003327EFO:0001645coronary heart disease1ClinicalTrials
EpilepsyD004827EFO:0000474epilepsy1ClinicalTrials
Graft vs Host DiseaseD006086EFO:0004599acute graft vs. host disease2ClinicalTrials
Hyperlipoproteinemia Type IID006938EFO:0004911familial hypercholesterolemia4ClinicalTrials
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ClinicalTrials
HypertriglyceridemiaD015228EFO:0004211Hypertriglyceridemia3ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma1ClinicalTrials
Non-alcoholic Fatty Liver DiseaseD065626EFO:0003095non-alcoholic fatty liver disease2ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease3ClinicalTrials
Carcinoma, Renal CellD002292EFO:0000681renal cell carcinoma2ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus3ClinicalTrials
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GlioblastomaD005909EFO:0000519glioblastoma multiforme2ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
Heart FailureD006333EFO:0003144heart failure2ClinicalTrials
Hematoma, Subdural, IntracranialD046648EFO:1001801intracranial subdural hematoma2ClinicalTrials
Hyperlipoproteinemia Type IIID006952Orphanet:412Hyperlipoproteinemia type 33ClinicalTrials
ClinicalTrials
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension2ClinicalTrials
Lupus Erythematosus, SystemicD008180EFO:0002690systemic lupus erythematosus3ClinicalTrials
Myocardial InfarctionD009203EFO:0000612myocardial infarction3ClinicalTrials
Osteoarthritis, KneeD020370EFO:0004616osteoarthritis, knee2ClinicalTrials
PeriodontitisD010518EFO:0000649periodontitis2ClinicalTrials
ClinicalTrials
Prostatic NeoplasmsD011471EFO:0000673prostate adenocarcinoma2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials
Renal InsufficiencyD0514373ClinicalTrials
Sleep Initiation and Maintenance DisordersD007319EFO:0004698insomnia1ClinicalTrials
Venous ThromboembolismD054556EFO:0004286venous thromboembolism1ClinicalTrials
Constriction, PathologicD003251EFO:0006818stricture1ClinicalTrials
Diabetes MellitusD003920EFO:0000400diabetes mellitus2ClinicalTrials
HypercholesterolemiaD006937HP:0003124hypercholesterolemia4ClinicalTrials
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Influenza, HumanD007251EFO:0001669influenza infection2ClinicalTrials
LeukemiaD007938EFO:0000565leukemia2ClinicalTrials
Lipid Metabolism DisordersD052439Orphanet:309005Disorder of lipid metabolism3ClinicalTrials
Pre-EclampsiaD011225EFO:0000668preeclampsia3ClinicalTrials
SarcoidosisD012507Orphanet:797Sarcoidosis2ClinicalTrials
Scleroderma, LocalizedD012594EFO:1001993scleroderma2ClinicalTrials
Sleep Apnea, ObstructiveD020181EFO:0003918obstructive sleep apnea2ClinicalTrials
Acquired Immunodeficiency SyndromeD000163EFO:0000765AIDS3ClinicalTrials
Cell DeathD016923GO:0008219cell death3ClinicalTrials
Glomerulonephritis, IGAD005922EFO:0004194IGA glomerulonephritis2ClinicalTrials
HypertensionD006973EFO:0000537hypertension3ClinicalTrials
Metabolic SyndromeD024821EFO:0000195metabolic syndrome3ClinicalTrials
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Nasopharyngeal NeoplasmsD009303EFO:0004252nasopharyngeal neoplasm2ClinicalTrials
Polycystic Ovary SyndromeD011085EFO:0000660polycystic ovary syndrome2ClinicalTrials
VitiligoD014820EFO:0004208Vitiligo2ClinicalTrials
ParaplegiaD010264HP:0001258Spastic paraplegia2ClinicalTrials
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis2ClinicalTrials
AtherosclerosisD050197EFO:0003914atherosclerosis3ClinicalTrials
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Cardiomyopathy, HypertrophicD002312EFO:0000538hypertrophic cardiomyopathy3ClinicalTrials
Colorectal NeoplasmsD015179EFO:0000365colorectal adenocarcinoma1ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection2ClinicalTrials
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Mucocutaneous Lymph Node SyndromeD009080EFO:0004246mucocutaneous lymph node syndrome1ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis2ClinicalTrials
Multiple Sclerosis, Relapsing-RemittingD020529EFO:0003929relapsing-remitting multiple sclerosis2ClinicalTrials
Vascular DiseasesD014652EFO:0004264vascular disease2ClinicalTrials
Acute Coronary SyndromeD054058EFO:0005672acute coronary syndrome3ClinicalTrials
Angina, StableD060050EFO:0003913angina pectoris0ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
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Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
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Crohn DiseaseD003424EFO:0000384Crohn's disease2ClinicalTrials
Diabetes Insipidus, NeurogenicD020790HP:0000863Central diabetes insipidus2ClinicalTrials
DyslipidemiasD050171HP:0003119Abnormality of lipid metabolism4DailyMed
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Endometrial NeoplasmsD016889EFO:0004230endometrial neoplasm0ClinicalTrials
Essential HypertensionD000075222EFO:1002032primary hypertension1ClinicalTrials
HyperlipidemiasD006949EFO:0003774hyperlipidemia3ClinicalTrials
ClinicalTrials
Kidney DiseasesD007674EFO:0003086kidney disease3ClinicalTrials
PsoriasisD011565EFO:0000676psoriasis3ClinicalTrials
Renal Insufficiency, ChronicD051436EFO:0003884chronic kidney disease3ClinicalTrials
AsthmaD001249EFO:0000270asthma2ClinicalTrials
Brain InfarctionD020520EFO:0004277brain infarction1ClinicalTrials
Glomerulosclerosis, Focal SegmentalD005923EFO:0004236focal segmental glomerulosclerosis2ClinicalTrials
Hyperlipidemia, Familial CombinedD006950Orphanet:79211Combined hyperlipidemia3ClinicalTrials
ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
Non-alcoholic Fatty Liver DiseaseD065626EFO:1001249non-alcoholic steatohepatitis2ClinicalTrials
Hemorrhagic Fever, EbolaD019142EFO:0007243Ebola hemorrhagic fever1ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm2ClinicalTrials
Carotid Artery DiseasesD002340EFO:0003781carotid artery disease2ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus3ClinicalTrials
HIV InfectionsD015658EFO:0000180HIV-1 infection3ClinicalTrials
Lymphoma, Non-HodgkinD008228EFO:0005952non-Hodgkins lymphoma2ClinicalTrials
SepsisD018805HP:0100806sepsis2ClinicalTrials
StrokeD020521EFO:0000712stroke1ClinicalTrials

Clinical Data

ClinicalTrials.gov ATORVASTATIN
The Cochrane Collaboration ATORVASTATIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1487. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3247 HMG-CoA reductase Rattus norvegicus 1.000
CHEMBL402 HMG-CoA reductase Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3247 HMG-CoA reductase Rattus norvegicus 1.000
CHEMBL402 HMG-CoA reductase Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
558.7 558.253 6.31 12 111.79 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 2 7 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.29 .39 3.85 .74 4 41 0.16

Structural Alerts

There are 1 structural alerts for CHEMBL1487. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AA - HMG CoA reductase inhibitors
C10AA05 - atorvastatin

ChemSpider ChemSpider:XUKUURHRXDUEBC-KAYWLYCHSA-N
DailyMed atorvastatin calcium
PubChem SID: 124892211 SID: 144212734 SID: 29215408
Wikipedia Atorvastatin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1487



ACToR 134523-00-5
Atlas atorvastatin
BindingDB 22164
Brenda 4365
ChEBI 39548
DrugBank DB01076
DrugCentral 257
eMolecules 877278
EPA CompTox Dashboard DTXSID60274003 DTXSID8029868
FDA SRS A0JWA85V8F
Guide to Pharmacology 2949
Human Metabolome Database HMDB0005006
IBM Patent System 65A247BC8DAC852F83CB85D0A6DC2511
KEGG Ligand C06834
LINCS LSM-5771
Mcule MCULE-2368532812
MolPort MolPort-000-883-773
Nikkaji J596.930A
PDBe 117
PharmGKB PA448500
PubChem 60823
PubChem: Thomson Pharma 14910832
SureChEMBL SCHEMBL3831
ZINC ZINC000003920719

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XUKUURHRXDUEBC-KAYWLYCHSA-N spacer
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