SULINDAC SULFIDE
ID: CHEMBL18797
Name: SULINDAC SULFIDE
Max Phase:
Unknown
Learn more
Molecular Formula: C20H17FO2S
Molecular Weight: 340.42
Molecule Type: Small molecule
Synonyms and Trade Names:
CIS-SULINDAC SULFIDE
SULINDAC RELATED COMPOUND C
Sulindac sulfide
Sulindac Sulfide
SULINDAC SULFIDE, (Z)-
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL18797
Bioactivity Summary
Total
380
IC50
Ki
Activity
Inhibition
Drug metabolism
Potency
FC
AC50
Ac50
EC50
Incorporation
Drug uptake
Inhibitory activity
BBR
GI
Ratio IC50
Retention_time
Assay Summary
Total
248
B - Binding
F - Functional
A - ADME
P - Physicochemical
Target Summary
Total
139
Membrane receptor
Enzyme
N/A
Transcription factor
Ion channel
Transporter
Epigenetic regulator
Other cytosolic protein
Histogram Settings
|
Total
19
Journal:
J Med Chem
Bioorg Med Chem Lett
Eur J Med Chem
J Biol Chem
Drug Metab Dispos
Bioorg Med Chem
The table below displays ChEMBL targets which are predicted to interact with SULINDAC SULFIDE (CHEMBL18797). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not SULINDAC SULFIDE (CHEMBL18797) 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 | both | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | both | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
340.42
Molecular Weight (Monoisotopic):
340.0933
AlogP:
5.35
#Rotatable Bonds:
4
Polar Surface Area:
37.30
Molecular Species:
ACID
HBA:
2
HBD:
1
#RO5 Violations:
1
HBA (Lipinski):
2
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
4.16
CX Basic pKa:
--
CX LogP:
4.82
CX LogD:
1.76
Aromatic Rings:
2
Heavy Atoms:
24
QED Weighted:
0.76
Np Likeness Score:
-0.74
UniChem Connectivity Layer Cross References for
CHEMBL18797
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL2107783 | ||||
| DB12623 | ||||
| GNO | ||||
| 5816 | ||||
| ZINC000072266311 |
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource
Learn More
ChEMBL is a Global Core Biodata Resource