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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL526
CHEMBL526
Compound Name PROPOFOL
ChEMBL Synonyms PROPOFOL | ICI 35,868 | Monodeuterated Propofol | Trideuterated Propofol | DISOPROFOL | DIPRIVAN | Rapinovet | Disoprivan
Max Phase 4 (Approved)
Trade Names PROPOFOL | Rapinovet | Disoprivan | DIPRIVAN
Molecular Formula C12H18O

Additional synonyms for CHEMBL526 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1cccc(C(C)C)c1O
Standard InChI InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H, ...
Download InChI
Standard InChI Key OLBCVFGFOZPWHH-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL526

Molecule Features

CHEMBL526 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-A receptor; anion channel positive allosteric modulator GABA-A receptor; anion channel PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypertensionD006973EFO:0000537hypertension3ClinicalTrials
HypotensionD007022EFO:0005251hypotension2ClinicalTrials
InflammationD007249MP:0001845inflammation1ClinicalTrials
Premature BirthD047928EFO:0003917premature birth1ClinicalTrials
Respiratory InsufficiencyD0121313ClinicalTrials
ScoliosisD012600EFO:0004273scoliosis1ClinicalTrials
Sleep Apnea, ObstructiveD020181EFO:0003918obstructive sleep apnea2ClinicalTrials
Heart DiseasesD006331EFO:0003777heart disease3ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma2ClinicalTrials
Obesity, MorbidD009767EFO:0001074morbid obesity2ClinicalTrials
Subarachnoid HemorrhageD013345EFO:0000713subarachnoid hemorrhage3ClinicalTrials
AmnesiaD000647EFO:1001454amnesia1ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm3ClinicalTrials
EpilepsyD004827EFO:0000474epilepsy3ClinicalTrials
Intestinal PolypsD007417EFO:0003855intestinal polyp2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer3ClinicalTrials
StrabismusD0132852ClinicalTrials
StrokeD020521EFO:0000712stroke3ClinicalTrials
Wounds and InjuriesD014947EFO:0000546injury3ClinicalTrials
Cell DeathD016923GO:0008219cell death0ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm3ClinicalTrials
Adenomatous Polyposis ColiD011125EFO:0000662polyp3ClinicalTrials
Migraine DisordersD008881EFO:0003821migraine disorder2ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma3ClinicalTrials
Shock, SepticD012772EFO:0006834septic shock1ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression1ClinicalTrials
Liver CirrhosisD008103EFO:0001422cirrhosis of liver3ClinicalTrials
LeukemiaD007938EFO:0000565leukemia2ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
Respiratory Tract DiseasesD012140EFO:0000684respiratory system disease2ClinicalTrials
Sleep Initiation and Maintenance DisordersD007319EFO:0004698insomnia1ClinicalTrials
TonsillitisD0140692ClinicalTrials
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease2ClinicalTrials
SepsisD018805HP:0100806sepsis1ClinicalTrials

Clinical Data

ClinicalTrials.gov PROPOFOL
The Cochrane Collaboration PROPOFOL

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 CHEMBL526. 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
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.994
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.971
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.969
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.955
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.274
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.266
CHEMBL4303 Heat shock protein HSP 90-beta Homo sapiens 0.240



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.998
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.944
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.942
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.872
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.657
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.256
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.211
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.201

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
178.3 178.1358 3.64 2 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11 - 3.66 3.66 1 13 0.73

Structural Alerts

There are no structural alerts for CHEMBL526

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AX - Other general anesthetics
N01AX10 - propofol

ChemSpider ChemSpider:OLBCVFGFOZPWHH-UHFFFAOYSA-N
DailyMed propofol
PubChem SID: 104171149 SID: 11111121 SID: 11111122 SID: 124879991 SID: 144203685 SID: 144208569 SID: 144213542 SID: 170464994 SID: 17389856 SID: 26747380 SID: 47193694 SID: 50105615 SID: 90341256
Wikipedia Propofol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL526



ACToR 2078-54-8
Atlas baseline propofol propofol
BindingDB 50058046
Brenda 1898
ChEBI 44915
ChemicalBook CB4101882
DrugBank DB00818
DrugCentral 2302
eMolecules 536859
EPA CompTox Dashboard DTXSID6023523
FDA SRS YI7VU623SF
Guide to Pharmacology 5464
Human Metabolome Database HMDB0014956
IBM Patent System FC73FA53279AEC2550EA45CDC3EDF1D6
KEGG Ligand C07523
LINCS LSM-3847
Mcule MCULE-1903292305
NIH Clinical Collection SAM002264610
Nikkaji J102.606B
NMRShiftDB 20040435
PDBe PFL
PharmGKB PA451141
PubChem 4943
PubChem: Drugs of the Future 12012653
PubChem: Thomson Pharma 14772701
SureChEMBL SCHEMBL36245
ZINC ZINC000000968303

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