CHEMBL2179382
ID: CHEMBL2179382
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C13H17N3O3S
Molecular Weight: 295.36
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL2179382
Total
1
Journal:
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL2179382. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL2179382 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 | both | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | inactive | 6 |
Molecular Weight:
295.36
Molecular Weight (Monoisotopic):
295.0991
AlogP:
1.45
#Rotatable Bonds:
2
Polar Surface Area:
69.72
Molecular Species:
NEUTRAL
HBA:
3
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
12.27
CX Basic pKa:
--
CX LogP:
0.54
CX LogD:
0.54
Aromatic Rings:
1
Heavy Atoms:
20
QED Weighted:
0.90
Np Likeness Score:
-1.59
UniChem Connectivity Layer Cross References for
CHEMBL2179382
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL2179382 | ||||
| 14X | ||||
| ZINC000095574527 | ||||
| 163504557 | ||||
| 66553125 |
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