NIMESULIDE


ID: CHEMBL56367
Name: NIMESULIDE
Max Phase:
Approved Learn more
Molecular Formula: C13H12N2O5S
Molecular Weight: 308.31
Molecule Type: Small molecule
Synonyms and Trade Names:
NIMESULIDA NIMESULIDE NSC-758412 R 805 R-805
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative forms of compound CHEMBL56367
Click the button below to see the parent and its alternative forms in a new page.

Browse All
Parent:

NIMESULIDE
Showing 1-5 out of 5 records
#MESH IDMESH HeadingEFO IDsEFO TermsMax Phase for IndicationReferences
1.
Arthralgia
Arthralgia
4
2.
Myalgia
Myalgia
4
3.
Rheumatic Diseases
rheumatic disease
4
4.
Breast Neoplasms
breast cancer
2
5.
Pain
pain
1
Showing 1-5 out of 5 records
Showing 1-3 out of 3 records
#Warning TypeWarning ClassEFO ID for Warning ClassDescriptionEFO IDEFO TermCountry/YearReferences
1.
Withdrawn
hepatotoxicity
Hepatoxicity and neonatal renal failure
drug-induced liver injury
Nigeria: 2005, Ireland: 2005, Bhutan: 2005
2.
Withdrawn
---
---
Adverse health effects
adverse effect
Nigeria: 2005, Ireland: 2005, Bhutan: 2005
3.
Withdrawn
nephrotoxicity
Hepatoxicity and neonatal renal failure
kidney failure
Nigeria: 2005, Ireland: 2005, Bhutan: 2005
Showing 1-3 out of 3 records
Bioactivity Summary
Tissue S... IC50 Ki WEIGHT AC50 Other
Total
2693
Tissue Severity Score
IC50
Ki
WEIGHT
AC50
Inhibition
Potency
ALB
ALT
CREAT
EOSLE
HGB
LDH
MCHC
POTASSIUM
BASOLE
HCT
LYMLE
NEUTLE
ALP
Other
Assay Summary
B - Binding F - Func... A - ADME T - Toxi...
Total
548
B - Binding
F - Functional
A - ADME
T - Toxicity
P - Physicochemical
Target Summary
Enzyme Membrane... N/A Transcri... Transporter
Total
221
Enzyme
Membrane receptor
N/A
Transcription factor
Transporter
Epigenetic regulator
Ion channel
Unclassified protein
Other cytosolic protein
Other nuclear protein
Secreted protein
Structural protein
Histogram Settings


1.17 2.33 3.5 4.67 5.83 7 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 14... Year→
|
Total
65
Journal:
J Med Chem
Bioorg Med Chem Lett
Bioorg Med Chem
Eur J Med Chem
N/A
J Nat Prod
Chem Res Toxicol
Nat Chem Biol
Drug Discov Today
Med Chem Res
Gastroenterol Clin Biol
Drug Metab Dispos
PLoS Comput Biol
Mol Pharmacol
Toxicol Sci
ACS Med Chem Lett
RSC Med Chem
Nat Commun
iScience

The table below displays ChEMBL targets which are predicted to interact with NIMESULIDE (CHEMBL56367). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not NIMESULIDE (CHEMBL56367) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveinactive6
CHEMBL2725Beta-lactamaseactiveactiveboth6
CHEMBL5062Coagulation factor Xactiveactiveactive6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
Molecular Weight:
308.31
Molecular Weight (Monoisotopic):
308.0467
AlogP:
2.76
#Rotatable Bonds:
5
Polar Surface Area:
98.54
Molecular Species:
NEUTRAL
HBA:
5
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
7
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
6.70
CX Basic pKa:
--
CX LogP:
1.79
CX LogD:
1.20
Aromatic Rings:
2
Heavy Atoms:
21
QED Weighted:
0.68
Np Likeness Score:
-1.54
Alert SetPriorityAlerts
Dundee4
Alert ID: 80316185 Alert Name: nitro group
1
Alert ID: 80419879 Alert Name: Oxygen-nitrogen single bond
2
1 - 2 out of 2
MLSMR3
Alert ID: 82711373 Alert Name: Dye 16 (1)
1
Alert ID: 82950161 Alert Name: Hetero_hetero
2
1 - 2 out of 2
UniChem Connectivity Layer Cross References for CHEMBL56367

Columns Legend:

  • S: stereochemical difference.
  • I: isotopic difference.
  • P: protonation differences identified.


ChEMBL
DrugBank
PDBe (Protein Data Bank Europe)
Guide to Pharmacology
PubChem ('Drugs of the Future' subset)
MatchIdentical ComponentSIP
CHEMBL56367
DB04743
NIM
7401
12012650
Web Search
Global Bio Data logo
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource Learn More
Global Bio Data logo
ChEMBL is a Global Core Biodata Resource