CHEMBL123978
ID: CHEMBL123978
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C8H9NO2
Molecular Weight: 151.17
Molecule Type: Small molecule
Synonyms and Trade Names:
3-Methoxybenzamide
3-Methoxy-Benzamide
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL123978
Bioactivity Summary
Total
40
MIC
IC50
Inhibition
Potency
Activity
INH
Target Summary
Total
10
N/A
Enzyme
Other cytosolic protein
Transcription factor
Histogram Settings
|
Total
6
Journal:
J Med Chem
Bioorg Med Chem Lett
Science
Eur J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL123978. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL123978 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 | 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:
151.17
Molecular Weight (Monoisotopic):
151.0633
AlogP:
0.79
#Rotatable Bonds:
2
Polar Surface Area:
52.32
Molecular Species:
NEUTRAL
HBA:
2
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
--
CX LogP:
0.67
CX LogD:
0.67
Aromatic Rings:
1
Heavy Atoms:
11
QED Weighted:
0.68
Np Likeness Score:
-1.08
UniChem Connectivity Layer Cross References for
CHEMBL123978
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL123978 | ||||
| DB03073 | ||||
| 3MB | ||||
| ZINC000004521662 | ||||
| 591534 |
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