CHEMBL1331957
ID: CHEMBL1331957
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C9H20N4O4
Molecular Weight: 248.28
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL1331957
Compounds similar to CHEMBL1331957
Compounds with at least 85% similarity.
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Showing data from CHEMBL1331957 and its parent (CHEMBL312870).
Showing data from CHEMBL1331957 and its parent (CHEMBL312870).
Showing data from CHEMBL1331957 and its parent (CHEMBL312870).
No data available. (Documents related to CHEMBL1331957)
The table below displays ChEMBL targets which are predicted to interact with CHEMBL1331957. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1331957 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 | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Calculated properties from parent
:
Molecular Weight:
188.23
Molecular Weight (Monoisotopic):
188.1273
AlogP:
-1.08
#Rotatable Bonds:
5
Polar Surface Area:
111.23
Molecular Species:
ZWITTERION
HBA:
3
HBD:
5
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
6
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
2.48
CX Basic pKa:
12.64
CX LogP:
-2.87
CX LogD:
-4.56
Aromatic Rings:
0
Heavy Atoms:
13
QED Weighted:
0.21
Np Likeness Score:
1.41
UniChem Connectivity Layer Cross References for
CHEMBL1331957
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1256175 | ||||
| CHEMBL1331957 | ||||
| SAM001247049 | ||||
| 528010 | ||||
| 5851515 |
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