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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL550
CHEMBL550
Compound Name PILOCARPINE
ChEMBL Synonyms OCUSERT PILO-40 | OCUSERT PILO | PILOCARPINE NITRATE | PILOC NIT | OCUSERT | PILOPINE HS | PILOCARPINE HYDROCHLORIDE | SALAGEN | SNO PILO | PILOGEL | PILOC HCL | PILAGAN | ISOPTO CARPINE | PILOCARPINE | OCUSERT PILO-20 | PILOPINE
Max Phase 4 (Approved)
Trade Names PILOPINE HS | OCUSERT PILO | OCUSERT | PILOC NIT | ISOPTO CARPINE | PILAGAN | OCUSERT PILO-20 | PILOCARPINE HYDROCHLORIDE | PILOGEL | PILOPINE | SALAGEN | OCUSERT PILO-40 | PILOC HCL | SNO PILO
Molecular Formula C11H16N2O2

Additional synonyms for CHEMBL550 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
Standard InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9) ...
Download InChI
Standard InChI Key QCHFTSOMWOSFHM-WPRPVWTQSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • 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


CHEMBL550

Molecule Features

CHEMBL550 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M1 agonist Muscarinic acetylcholine receptor M1 PubMed
Muscarinic acetylcholine receptor M3 agonist Muscarinic acetylcholine receptor M3 ISBN PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GlaucomaD005901EFO:0000516glaucoma4ATC
ATC
Urinary IncontinenceD014549HP:0000020Urinary incontinence1ClinicalTrials

Clinical Data

ClinicalTrials.gov PILOCARPINE
The Cochrane Collaboration PILOCARPINE

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 CHEMBL550. 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
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.745
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.430

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.957
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.332

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
208.3 208.1212 1.16 3 44.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.01 -.24 -.39 1 15 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL550. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EB - Parasympathomimetics
S01EB51 - pilocarpine, combinations

N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07A - PARASYMPATHOMIMETICS
N07AX - Other parasympathomimetics
N07AX01 - pilocarpine

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EB - Parasympathomimetics
S01EB01 - pilocarpine

ChemSpider ChemSpider:QCHFTSOMWOSFHM-WPRPVWTQSA-N
DailyMed pilocarpine hydrochloride
PubChem SID: 11113352 SID: 170464845 SID: 26751548 SID: 50104139 SID: 90340957 SID: 90341610
Wikipedia Pilocarpine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL550



ACToR 91484-73-0
BindingDB 50008072
Brenda 13784
ChEBI 8207
ChemicalBook CB1756779
DrugBank DB01085
DrugCentral 2166
eMolecules 1933959
EPA CompTox Dashboard DTXSID1021162
FDA SRS 01MI4Q9DI3
Guide to Pharmacology 305
Human Metabolome Database HMDB0015217
IBM Patent System 53699CF0AA98A9A5B665EDE527FC598D
KEGG Ligand C07474
LINCS LSM-5909
Mcule MCULE-2634151840
Nikkaji J9.328I
PDBe 9PL
PharmGKB PA450962
PubChem 5910
PubChem: Thomson Pharma 15195683 15195684
SureChEMBL SCHEMBL15146
ZINC ZINC000000075008

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