CHEMBL226403
ID: CHEMBL226403
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C21H16N4O
Molecular Weight: 340.39
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL226403
Bioactivity Summary
Total
163
Ki
IC50
Inhibition
Solubility
T1/2
permeability
EC50
PPB
Assay Summary
Total
163
F - Functional
B - Binding
A - ADME
P - Physicochemical
Histogram Settings
Total
4
Journal:
J Med Chem
Bioorg Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with CHEMBL226403. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL226403 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 | 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 | inactive | inactive | 6 |
Molecular Weight:
340.39
Molecular Weight (Monoisotopic):
340.1324
AlogP:
3.58
#Rotatable Bonds:
2
Polar Surface Area:
70.67
Molecular Species:
NEUTRAL
HBA:
3
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
5
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
12.70
CX Basic pKa:
4.27
CX LogP:
2.40
CX LogD:
2.40
Aromatic Rings:
4
Heavy Atoms:
26
QED Weighted:
0.59
Np Likeness Score:
-0.72
UniChem Connectivity Layer Cross References for
CHEMBL226403
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL226403 | ||||
| DB08358 | ||||
| P4O | ||||
| 8177 | ||||
| ZINC000016052855 |
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