NIMESULIDE
ID: CHEMBL56367
Name: NIMESULIDE
Max Phase:
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:
Click on a chip to see all the compounds that belong to the
corresponding source.
Scientific Literature
PubChem BioAssays
Gene Expression Atlas Compounds (EMBL-EBI)
British National Formulary (BNF)
DrugMatrix
SARS-CoV-2 Screening Data
Clinical Candidate Compounds
United States Adopted Names (USAN)
WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs
Open TG-GATEs
Withdrawn Drugs
Fraunhofer Institute HDAC6 screening
IMI-CARE SARS-CoV-2 Data
Karolinska Institute dNTPase SAMHD1 screening
5
Showing 1-5
out of 5 records
# | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|---|---|---|---|---|---|
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
5
Showing 1-3
out of 3 records
# | Warning Type | Warning Class | EFO ID for Warning Class | Description | EFO ID | EFO Term | Country/Year | References |
---|---|---|---|---|---|---|---|---|
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Withdrawn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Withdrawn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Withdrawn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
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
Total
548
B - Binding
F - Functional
A - ADME
T - Toxicity
P - Physicochemical
Target Summary
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
|
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
Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
---|---|---|---|---|---|
CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
CHEMBL2725 | Beta-lactamase | active | active | both | 6 |
CHEMBL5062 | Coagulation factor X | active | active | active | 6.5 |
CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
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
UniChem Connectivity Layer Cross References for
CHEMBL56367
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
Match | Identical Component | S | I | P |
---|---|---|---|---|
CHEMBL56367 | ||||
DB04743 | ||||
NIM | ||||
7401 | ||||
12012650 |