METHYLGUANINE
ID: CHEMBL226395
Name: METHYLGUANINE
Max Phase:
Preclinical
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Molecular Formula: C6H7N5O
Molecular Weight: 165.16
Molecule Type: Small molecule
Synonyms and Trade Names:
6-O-Methylguanine
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL226395
Bioactivity Summary
Total
102
GI50
IC50
CC50
Inhibition
Potency
ED50
Inactivation
Stability
Assay Summary
Total
102
F - Functional
B - Binding
A - ADME
P - Physicochemical
Target Summary
Total
96
N/A
Enzyme
Unclassified protein
Other cytosolic protein
Epigenetic regulator
Histogram Settings
|
Total
7
Journal:
J Med Chem
Bioorg Med Chem
The table below displays ChEMBL targets which are predicted to interact with METHYLGUANINE (CHEMBL226395). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not METHYLGUANINE (CHEMBL226395) 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 | empty | empty | inactive | 6 |
Molecular Weight:
165.16
Molecular Weight (Monoisotopic):
165.0651
AlogP:
-0.06
#Rotatable Bonds:
1
Polar Surface Area:
89.71
Molecular Species:
NEUTRAL
HBA:
5
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
10.23
CX Basic pKa:
4.18
CX LogP:
-0.05
CX LogD:
-0.05
Aromatic Rings:
2
Heavy Atoms:
12
QED Weighted:
0.62
Np Likeness Score:
-0.72
UniChem Connectivity Layer Cross References for
CHEMBL226395
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL226395 | ||||
| 6GO | ||||
| 20689 | ||||
| ZINC000004770610 | ||||
| 501049 |
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