TRYPTOPHAN METHYL ESTER
ID: CHEMBL55830
Name: TRYPTOPHAN METHYL ESTER
Max Phase:
Preclinical
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Molecular Formula: C12H14N2O2
Molecular Weight: 218.26
Molecule Type: Small molecule
Synonyms and Trade Names:
L-Tryptophan Methyl Ester
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL55830
Compounds similar to CHEMBL55830
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Showing data from CHEMBL55830 (TRYPTOPHAN METHYL ESTER) and its 1 alternative forms.
Bioactivity Summary
Total
34
IC50
Ratio IC50
log(RatioIC50)
Activity
Inhibition
Kd
FC
Log 1/T
LogP
Showing data from CHEMBL55830 (TRYPTOPHAN METHYL ESTER) and its 1 alternative forms.
Assay Summary
Total
27
F - Functional
B - Binding
A - ADME
P - Physicochemical
Showing data from CHEMBL55830 (TRYPTOPHAN METHYL ESTER) and its 1 alternative forms.
Target Summary
Total
10
N/A
Transporter
Unclassified protein
Ion channel
Histogram Settings
|
Total
8
Journal:
J Med Chem
Eur J Med Chem
Bioorg Med Chem Lett
J Biol Chem
Genomics
The table below displays ChEMBL targets which are predicted to interact with TRYPTOPHAN METHYL ESTER (CHEMBL55830). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not TRYPTOPHAN METHYL ESTER (CHEMBL55830) 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 | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
218.26
Molecular Weight (Monoisotopic):
218.1055
AlogP:
1.21
#Rotatable Bonds:
3
Polar Surface Area:
68.11
Molecular Species:
NEUTRAL
HBA:
3
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
6.92
CX LogP:
1.32
CX LogD:
1.20
Aromatic Rings:
2
Heavy Atoms:
16
QED Weighted:
0.76
Np Likeness Score:
0.15
UniChem Connectivity Layer Cross References for
CHEMBL55830
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL55830 | ||||
| CHEMBL5189584 | ||||
| TR7 | ||||
| ZINC000034781220 | ||||
| ZINC000034781219 |
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