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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 | 5052 | Mucomyst | Acetadote | Mucosil-10 | Mucosil-20 | Acetylcysteine | N-Acetyl-L-Cysteine
Max Phase 4 (Approved)
Trade Names Mucosil | Mucomyst | Acetadote | Mucosil-10 | Mucosil-20 | Acetylcysteine | N-Acetyl-L-Cysteine
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL600

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
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.999
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.999
CHEMBL2590 Aminopeptidase N Sus scrofa 0.999
CHEMBL5786 Leukotriene A-4 hydrolase Cavia porcellus 0.998
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.960
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.909
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.898
CHEMBL3439 Aminopeptidase A Homo sapiens 0.883
CHEMBL3891 Calpain 1 Homo sapiens 0.706
CHEMBL4564 Dihydrofolate reductase Mus musculus 0.629
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 0.556
CHEMBL4429 Neurokinin 3 receptor Homo sapiens 0.453



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
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 0.999
CHEMBL3369 Neprilysin Rattus norvegicus 0.999
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.999
CHEMBL5786 Leukotriene A-4 hydrolase Cavia porcellus 0.998
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.998
CHEMBL3326 Beta-lactamase L1 Stenotrophomonas maltophilia 0.991
CHEMBL3439 Aminopeptidase A Homo sapiens 0.976
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.950
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.945
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.926
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.897
CHEMBL3972 GAR transformylase Homo sapiens 0.596
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.539

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

Compound Cross References

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

R - RESPIRATORY SYSTEM
R05 - COUGH AND COLD PREPARATIONS
R05C - EXPECTORANTS, EXCL. COMBINATIONS WITH COUGH SUPPRESSANTS
R05CB - Mucolytics
R05CB01 - 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
BindinDB 50420190
ChEBI 28939
DrugBank DB06151
eMolecules 474683 29913760
FDA SRS WYQ7N0BPYC
Human Metabolome Database HMDB01890
IBM Patent System 89A74936636B9E6291FB512EA0188706
IBM Patents US5306731 US5696164 US6063397 US5580577 WO1994012168A1 EP0604744A3 EP0451431A1 US5710177 EP0905282B1 WO1991014424A1 US5827852 EP0996410A1 US6159485 WO1997033568A1 US5958877 EP0432051B1 WO2000078311A1 WO1998018441A1 US6153187 US4897346 WO1998018442A1 US5766873 WO2000059500A1 WO1999048478A1 EP0392021B1 US5973224 US5272166 US4921786 EP0652774A1 US5985935 EP0626166B1 EP0278977B1 EP0567216B1 US5972993 WO1998043673A1 EP0080944A1 US4724239 US5209783 EP0340662A1 EP0273188A1 EP0083439A2 US4610963 EP0439453A1 US5720944 WO1996028114A1 US5302513 US5296370 US5702697 WO1998024474A1 EP0185374A2 EP1062879A1 WO2000025612A1 WO1999000114A2 EP0577473B1 EP0565863B1 US5096926 US5401535 US5721333 EP1011630A1 EP0381713B1 US4711906 US5510101 WO2000033790A2 EP0426100B1 EP0675712A1 EP0886520A1 US5916912 EP0253520B1 EP0439453B1 EP0318773A1 EP0514073A2 WO1998018447A1 US5667776 WO1998018445A1 EP0391909B1 EP0339814B1 US5430133 WO1996040783A1 US5447011 US5707635 US6133308 WO1999026655A1 WO1996004787A1 US5002973 EP0791054A1 EP0634927A1 WO1997015283A1 US5786340 EP0497353A3 US5858337 WO1995007103A1 WO2000061549A2 WO2000056327A1 WO1997021423A1 WO1993010756A1 EP0839528A1 WO2000053176A1 US5573759 EP0125634A1 US5827819
LINCS LSM-4672
MolPort MolPort-000-150-826
Nikkaji J3.309J
PDBe SC2
PubChem 12035
PubChem: Drugs of the Future 12013391
PubChem: Thomson Pharma 15219407 14772474
Selleck Acetylcysteine
SureChEMBL SCHEMBL5292

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