CHEMBL1235250
ID: CHEMBL1235250
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C5H12O3
Molecular Weight: 120.15
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL1235250
Compounds similar to CHEMBL1235250
Compounds with at least 85% similarity.
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No data available. (Documents related to CHEMBL1235250)
The table below displays ChEMBL targets which are predicted to interact with CHEMBL1235250. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1235250 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 | inactive | inactive | 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 | inactive | inactive | inactive | 6 |
Molecular Weight:
120.15
Molecular Weight (Monoisotopic):
120.0786
AlogP:
-0.36
#Rotatable Bonds:
5
Polar Surface Area:
38.69
Molecular Species:
NEUTRAL
HBA:
3
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
--
CX LogP:
-0.61
CX LogD:
-0.61
Aromatic Rings:
0
Heavy Atoms:
8
QED Weighted:
0.50
Np Likeness Score:
-0.25
UniChem Connectivity Layer Cross References for
CHEMBL1235250
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1235250 | ||||
| PG0 | ||||
| 44836 | ||||
| ZINC000001577245 | ||||
| 497480 |
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