CHEMBL293498
ID: CHEMBL293498
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C16H20ClN3S
Molecular Weight: 321.88
Molecule Type: Small molecule
Synonyms and Trade Names:
R-82913
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL293498
Bioactivity Summary
Total
43
IC50
EC50
CC50
Activity
Ratio
Selectivity index
TC50
CD50
Concentration
ED50
FR
IC95
Inhibition
Histogram Settings
|
Total
21
Journal:
J Med Chem
Bioorg Med Chem Lett
Eur J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL293498. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL293498 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 | empty | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | inactive | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | inactive | 6 |
Molecular Weight:
321.88
Molecular Weight (Monoisotopic):
321.1066
AlogP:
4.52
#Rotatable Bonds:
2
Polar Surface Area:
23.96
Molecular Species:
NEUTRAL
HBA:
3
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
9.72
CX Basic pKa:
6.48
CX LogP:
4.23
CX LogD:
4.18
Aromatic Rings:
2
Heavy Atoms:
21
QED Weighted:
0.65
Np Likeness Score:
-0.56
UniChem Connectivity Layer Cross References for
CHEMBL293498
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL349294 | ||||
| CHEMBL293498 | ||||
| CHEMBL296092 | ||||
| DB08598 | ||||
| TB9 |
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