6-O-BENZYLGUANINE
ID: CHEMBL407874
Name: 6-O-BENZYLGUANINE
Max Phase:
Phase 3
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Molecular Formula: C12H11N5O
Molecular Weight: 241.25
Molecule Type: Small molecule
Synonyms and Trade Names:
6-O-BENZYLGUANINE
NSC-637037
O6-BENZYLGUANINE
O(6)-BENZYLGUANINE
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL407874
5
Showing 1-5
out of 12 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Neoplasms
|
neoplasm
| 3 | |||
| 2. |
Multiple Myeloma
|
multiple myeloma
| 2 | |||
| 3. |
Gliosarcoma
|
gliosarcoma
| 2 | |||
| 4. |
Glioblastoma
|
glioblastoma multiforme
| 2 | |||
| 5. |
Central Nervous System Neoplasms
|
Central Nervous System Neoplasm
| 2 |
Showing 1-5
out of 12 records
Bioactivity Summary
Total
178
GI50
Potency
Inhibition
ED50
Activity
IC50
AC50
Dose-modifying factor
CL
ED90
Cell survival
Drug metabolism
Fm
Inactivation
Retention_time
Solubility
T1/2
Assay Summary
Total
166
F - Functional
B - Binding
A - ADME
P - Physicochemical
Target Summary
Total
101
N/A
Enzyme
Epigenetic regulator
Other cytosolic protein
Unclassified protein
Transcription factor
Membrane receptor
Other nuclear protein
Structural protein
Histogram Settings
|
Total
27
Journal:
J Med Chem
N/A
Bioorg Med Chem Lett
Bioorg Med Chem
Drug Metab Dispos
Nat Chem Biol
Medchemcomm
Eur J Med Chem
The table below displays ChEMBL targets which are predicted to interact with 6-O-BENZYLGUANINE (CHEMBL407874). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not 6-O-BENZYLGUANINE (CHEMBL407874) 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 | 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:
241.25
Molecular Weight (Monoisotopic):
241.0964
AlogP:
1.51
#Rotatable Bonds:
3
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:
8.98
CX Basic pKa:
4.71
CX LogP:
1.71
CX LogD:
1.70
Aromatic Rings:
3
Heavy Atoms:
18
QED Weighted:
0.73
Np Likeness Score:
-0.67
UniChem Connectivity Layer Cross References for
CHEMBL407874
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL182746 | ||||
| IIA | ||||
| ZINC000013646511 | ||||
| SCHEMBL1675507 | ||||
| 15294849 |
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