CARBOXYMETHOXYLAMINE
ID: CHEMBL347862
Name: CARBOXYMETHOXYLAMINE
Max Phase:
Preclinical
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Molecular Formula: C2H5NO3
Molecular Weight: 91.07
Molecule Type: Small molecule
Synonyms and Trade Names:
Aminooxy-Acetic Acid
Carboxymethoxylamine
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL347862
Compounds similar to CHEMBL347862
Compounds with at least 85% similarity.
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Showing data from CHEMBL347862 (CARBOXYMETHOXYLAMINE) and its 2 alternative forms.
Bioactivity Summary
Total
58
Potency
IC50
Inhibition
AC50
Activity
TGI
Showing data from CHEMBL347862 (CARBOXYMETHOXYLAMINE) and its 2 alternative forms.
Assay Summary
Total
57
F - Functional
B - Binding
A - ADME
T - Toxicity
Showing data from CHEMBL347862 (CARBOXYMETHOXYLAMINE) and its 2 alternative forms.
Target Summary
Total
32
Enzyme
N/A
Epigenetic regulator
Membrane receptor
Unclassified protein
Ion channel
Secreted protein
Transcription factor
Histogram Settings
|
Total
6
Journal:
J Med Chem
Bioorg Med Chem
Medchemcomm
The table below displays ChEMBL targets which are predicted to interact with CARBOXYMETHOXYLAMINE (CHEMBL347862). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CARBOXYMETHOXYLAMINE (CHEMBL347862) 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 | both | 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 |
Molecular Weight:
91.07
Molecular Weight (Monoisotopic):
91.0269
AlogP:
-1.04
#Rotatable Bonds:
2
Polar Surface Area:
72.55
Molecular Species:
ACID
HBA:
3
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
3.16
CX Basic pKa:
4.52
CX LogP:
-2.22
CX LogD:
-4.30
Aromatic Rings:
0
Heavy Atoms:
6
QED Weighted:
0.43
Np Likeness Score:
0.18
UniChem Connectivity Layer Cross References for
CHEMBL347862
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL44228 | ||||
| DB03836 | ||||
| TCZ | ||||
| 49916 | ||||
| ZINC000000391973 |
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