CHEMBL3126318
ID: CHEMBL3126318
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C16H16O3
Molecular Weight: 256.30
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL3126318
Total
1
Journal:
Bioorg Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with CHEMBL3126318. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL3126318 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 | active | active | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
256.30
Molecular Weight (Monoisotopic):
256.1099
AlogP:
3.71
#Rotatable Bonds:
4
Polar Surface Area:
57.53
Molecular Species:
ACID
HBA:
2
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
2.70
CX Basic pKa:
--
CX LogP:
5.03
CX LogD:
1.53
Aromatic Rings:
2
Heavy Atoms:
19
QED Weighted:
0.88
Np Likeness Score:
0.01
UniChem Connectivity Layer Cross References for
CHEMBL3126318
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1231913 | ||||
| DB02974 | ||||
| CPZ | ||||
| ZINC000005974211 | ||||
| 918560 |
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