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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL80830
CHEMBL80830
Compound Name BUCILLAMINE
ChEMBL Synonyms BUCILLAMINE
Max Phase 3
Trade Names
Molecular Formula C7H13NO3S2

Additional synonyms for CHEMBL80830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(S)C(=O)N[C@@H](CS)C(=O)O
Standard InChI InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H ...
Download InChI
Standard InChI Key VUAFHZCUKUDDBC-BYPYZUCNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL80830

Molecule Features

CHEMBL80830 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 BUCILLAMINE
The Cochrane Collaboration BUCILLAMINE

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 CHEMBL80830. 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
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL5786 Leukotriene A-4 hydrolase Cavia porcellus 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 1.000
CHEMBL3972 GAR transformylase Homo sapiens 1.000
CHEMBL1741195 Enteropeptidase Homo sapiens 1.000
CHEMBL3481 Carboxypeptidase A1 Bos taurus 0.999
CHEMBL3439 Aminopeptidase A Homo sapiens 0.999
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.998
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.997
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.996
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.996
CHEMBL3326 Beta-lactamase L1 Stenotrophomonas maltophilia 0.993
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.987
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 0.977
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 0.974



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL3481 Carboxypeptidase A1 Bos taurus 1.000
CHEMBL5786 Leukotriene A-4 hydrolase Cavia porcellus 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL3972 GAR transformylase Homo sapiens 1.000
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 1.000
CHEMBL3439 Aminopeptidase A Homo sapiens 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL1741195 Enteropeptidase Homo sapiens 1.000
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.999
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.999
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.998
CHEMBL3326 Beta-lactamase L1 Stenotrophomonas maltophilia 0.997
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.994
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 0.992
CHEMBL4893 Hepatitis C virus NS3 protease/helicase Hepatitis C virus 0.988

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
223.3 223.0337 0.19 4 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.01 - 1.03 -2.71 0 13 0.51

Structural Alerts

There are 8 structural alerts for CHEMBL80830. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M01 - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M01C - SPECIFIC ANTIRHEUMATIC AGENTS
M01CC - Penicillamine and similar agents
M01CC02 - bucillamine

ChemSpider ChemSpider:VUAFHZCUKUDDBC-BYPYZUCNSA-N
PubChem SID: 144206698
Wikipedia Bucillamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL80830



ACToR 65002-17-7
BindingDB 50406934
ChEBI 31312
ChemicalBook CB7377213
DrugBank DB12160
DrugCentral 414
eMolecules 36757171
EPA CompTox Dashboard DTXSID2048587
FDA SRS R80LRA5WTF
IBM Patent System 3384C1750C3F23F55F0FB8BC4E15C62F
MolPort MolPort-008-266-641
Nikkaji J22.800A
PharmGKB PA166123566
PubChem 656604
PubChem: Drugs of the Future 12012740
PubChem: Thomson Pharma 15121491 15121490
SureChEMBL SCHEMBL121965
ZINC ZINC000000020222

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