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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1516410
CHEMBL1516410
Compound Name ECADOTRIL
ChEMBL Synonyms S.049 | BAY Y 7432 | SINORPHAN | ECADOTRIL | BP 1.02
Max Phase 0
Trade Names
Molecular Formula C21H23NO4S

Additional synonyms for CHEMBL1516410 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2
Standard InChI InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21( ...
Download InChI
Standard InChI Key ODUOJXZPIYUATO-LJQANCHMSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1516410

Molecule Features

CHEMBL1516410 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ECADOTRIL
The Cochrane Collaboration ECADOTRIL

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 CHEMBL1516410. 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
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL4779 Papain Carica papaya 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL3563 Cruzipain Trypanosoma cruzi 1.000
CHEMBL4072 Cathepsin B Homo sapiens 1.000
CHEMBL3837 Cathepsin L Homo sapiens 0.999
CHEMBL2590 Aminopeptidase N Sus scrofa 0.998
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.996
CHEMBL3891 Calpain 1 Homo sapiens 0.996
CHEMBL1944 Neprilysin Homo sapiens 0.993
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.987
CHEMBL1907 Aminopeptidase N Homo sapiens 0.985
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 0.927
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.926
CHEMBL2382 Calpain 2 Homo sapiens 0.925



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 1.000
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL3837 Cathepsin L Homo sapiens 0.999
CHEMBL4779 Papain Carica papaya 0.999
CHEMBL2590 Aminopeptidase N Sus scrofa 0.998
CHEMBL1907 Aminopeptidase N Homo sapiens 0.997
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.994
CHEMBL4072 Cathepsin B Homo sapiens 0.989
CHEMBL1944 Neprilysin Homo sapiens 0.987
CHEMBL2323 Cathepsin B Bos taurus 0.985
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 0.985
CHEMBL3891 Calpain 1 Homo sapiens 0.945
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.887
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.741
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.556

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
385.5 385.1348 3.13 11 97.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.63 - 3.74 3.74 2 27 0.6

Structural Alerts

There are 8 structural alerts for CHEMBL1516410. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ODUOJXZPIYUATO-LJQANCHMSA-N
PubChem SID: 11112861 SID: 144204251 SID: 170466653
Wikipedia Racecadotril

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1516410



ACToR 81110-73-8 112573-73-6
EPA CompTox Dashboard DTXSID8045513
FDA SRS 6XSR933SRK
IBM Patent System E7EC3FF3276B91752D7634A67844CD5D
Nikkaji J291.384D
PubChem 60561
PubChem: Thomson Pharma 14780429 14804907
SureChEMBL SCHEMBL48974
ZINC ZINC000001546844

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