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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL600
CHEMBL600
Compound Name ACETYLCYSTEINE
ChEMBL Synonyms Mucosil-20 | MUCOMYST | Mucosil-10 | Acetylcysteine | ACETADOTE | MUCOSIL | 5052 | N-Acetyl-L-Cysteine
Max Phase 4 (Approved)
Trade Names ACETADOTE | MUCOSIL | MUCOMYST | Mucosil-20 | N-Acetyl-L-Cysteine | Mucosil-10 | Acetylcysteine
Molecular Formula C5H9NO3S

Additional synonyms for CHEMBL600 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)N[C@@H](CS)C(=O)O
Standard InChI InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6, ...
Download InChI
Standard InChI Key PWKSKIMOESPYIA-BYPYZUCNSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL600

Molecule Features

CHEMBL600 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:Y Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov ACETYLCYSTEINE
The Cochrane Collaboration ACETYLCYSTEINE

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 CHEMBL600. 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
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL3481 Carboxypeptidase A1 Bos taurus 1.000
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.999
CHEMBL3326 Beta-lactamase L1 Stenotrophomonas maltophilia 0.999
CHEMBL5786 Leukotriene A-4 hydrolase Cavia porcellus 0.999
CHEMBL2590 Aminopeptidase N Sus scrofa 0.984
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.966
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.911
CHEMBL4564 Dihydrofolate reductase Mus musculus 0.908
CHEMBL3439 Aminopeptidase A Homo sapiens 0.880
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.836
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.791
CHEMBL3891 Calpain 1 Homo sapiens 0.756



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3481 Carboxypeptidase A1 Bos taurus 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3326 Beta-lactamase L1 Stenotrophomonas maltophilia 0.999
CHEMBL3369 Neprilysin Rattus norvegicus 0.999
CHEMBL5786 Leukotriene A-4 hydrolase Cavia porcellus 0.998
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.998
CHEMBL2590 Aminopeptidase N Sus scrofa 0.993
CHEMBL3439 Aminopeptidase A Homo sapiens 0.974
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.949
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.947
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.921
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.870
CHEMBL4506 NAD-dependent deacetylase sirtuin 1 Homo sapiens 0.828
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.807

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
163.2 163.0303 -0.58 3 105.2 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.25 - -.7 -4.39 0 10 0.48

Structural Alerts

There are 7 structural alerts for CHEMBL600. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R05 - COUGH AND COLD PREPARATIONS
R05C - EXPECTORANTS, EXCL. COMBINATIONS WITH COUGH SUPPRESSANTS
R05CB - Mucolytics
R05CB01 - acetylcysteine

V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AB - Antidotes
V03AB23 - acetylcysteine

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01X - OTHER OPHTHALMOLOGICALS
S01XA - Other ophthalmologicals
S01XA08 - acetylcysteine

ChemSpider ChemSpider:PWKSKIMOESPYIA-BYPYZUCNSA-N
DailyMed acetylcysteine
PubChem SID: 144204428 SID: 144208276 SID: 170464792 SID: 26751489 SID: 50104028 SID: 56423146 SID: 855714 SID: 90340802
Wikipedia Acetylcysteine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL600



ACToR 91918-35-3
Atlas N-acetyl-L-cysteine
BindingDB 50420190
Brenda 3827 92209 48049 57233 109084 2415 3479
ChEBI 28939
DrugBank DB06151
DrugCentral 66
eMolecules 474683 29913760
EPA CompTox Dashboard DTXSID5020021
FDA SRS WYQ7N0BPYC
Human Metabolome Database HMDB0001890
IBM Patent System 89A74936636B9E6291FB512EA0188706
LINCS LSM-4672
Metabolights MTBLC28939
MolPort MolPort-000-150-826
Nikkaji J3.309J
PDBe SC2
PharmGKB PA448033
PubChem 12035
PubChem: Drugs of the Future 12013391
PubChem: Thomson Pharma 15219407 14772474
Selleck Acetylcysteine
SureChEMBL SCHEMBL5292
ZINC ZINC000003589203

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