CHEMBL4100904
ID: CHEMBL4100904
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C19H22N4O2
Molecular Weight: 338.41
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL4100904
Bioactivity Summary
Total
13
IC50
CLH
Inhibition
Ratio
AUC
Papp
Ratio IC50
T1/2
Total
1
Journal:
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL4100904. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL4100904 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 | active | 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 | both | 6 |
Molecular Weight:
338.41
Molecular Weight (Monoisotopic):
338.1743
AlogP:
3.25
#Rotatable Bonds:
4
Polar Surface Area:
63.27
Molecular Species:
NEUTRAL
HBA:
5
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
13.88
CX Basic pKa:
5.13
CX LogP:
3.21
CX LogD:
3.21
Aromatic Rings:
3
Heavy Atoms:
25
QED Weighted:
0.79
Np Likeness Score:
-1.83
UniChem Connectivity Layer Cross References for
CHEMBL4100904
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1171433 | ||||
| DB03297 | ||||
| PMS | ||||
| ZINC000001593155 | ||||
| 1014089 |
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