ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201341
CHEMBL1201341
Compound Name ECHOTHIOPHATE
ChEMBL Synonyms ECOTHIOPATE | ECHOTHIOPHATE IODIDE | Echothiophate | ECOSTIGMINE IODIDE | ECOTHIOPATE IODIDE | PHOSPHOLINE IODIDE
Max Phase 4 (Approved)
Trade Names PHOSPHOLINE IODIDE
Molecular Formula C9H23NO3PS

Additional synonyms for CHEMBL1201341 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOP(=O)(OCC)SCC[N+](C)(C)C
Standard InChI InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6- ...
Download InChI
Standard InChI Key BJOLKYGKSZKIGU-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Manually Added Drugs
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201341

Molecule Features

CHEMBL1201341 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Acetylcholinesterase inhibitor Acetylcholinesterase DailyMed FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GLAUCOMAD005901EFO:0000516GLAUCOMA4ATC

Clinical Data

ClinicalTrials.gov ECHOTHIOPHATE
The Cochrane Collaboration ECHOTHIOPHATE

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 CHEMBL1201341. 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
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.935
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.906
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.861
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.823
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.476
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.240
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.222



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5982 ADAM9 Homo sapiens 0.997
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.835
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.747
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.627
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.597
CHEMBL4958 Dynamin-1 Homo sapiens 0.389
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.219
CHEMBL5630 1-deoxy-D-xylulose 5-phosphate reductoisomerase Mycobacterium tuberculosis 0.204
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 0.202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
256.3 256.1136 -0.13 8 70.64 -


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
- - -1.71 -1.71 0 15 0.45

Structural Alerts

There are 7 structural alerts for CHEMBL1201341. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EB - Parasympathomimetics
S01EB03 - ecothiopate

ChemSpider ChemSpider:BJOLKYGKSZKIGU-UHFFFAOYSA-N
Wikipedia Echothiophate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201341



ACToR 6736-03-4
ChEBI 4753
DrugBank DB01057
DrugCentral 982
FDA SRS 0F350BVT6S
Human Metabolome Database HMDB15190
IBM Patent System A87AA27B39C7E7C64EDF6E01A5569183
KEGG Ligand C06975
Nikkaji J2.248I
PubChem 10548
PubChem: Thomson Pharma 14847888
SureChEMBL SCHEMBL1048167
ZINC ZINC000001530628

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