CHEMBL539611
ID: CHEMBL539611
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C22H25ClF3N3O2
Molecular Weight: 455.91
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL539611
Compounds similar to CHEMBL539611
Compounds with at least 85% similarity.
1
2
3
4
1 - 4 out of 5
Showing data from CHEMBL539611 and its parent (CHEMBL513425).
Bioactivity Summary
Total
25
IC50
Inhibition
Activity
Ki
Showing data from CHEMBL539611 and its parent (CHEMBL513425).
Assay Summary
Total
25
B - Binding
A - ADME
F - Functional
Showing data from CHEMBL539611 and its parent (CHEMBL513425).
Total
2
Journal:
Bioorg Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with CHEMBL539611. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL539611 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 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Calculated properties from parent
:
Molecular Weight:
419.45
Molecular Weight (Monoisotopic):
419.1821
AlogP:
3.43
#Rotatable Bonds:
5
Polar Surface Area:
66.64
Molecular Species:
NEUTRAL
HBA:
3
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
5
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
8.48
CX LogP:
3.35
CX LogD:
2.23
Aromatic Rings:
2
Heavy Atoms:
30
QED Weighted:
0.76
Np Likeness Score:
-0.68
UniChem Connectivity Layer Cross References for
CHEMBL539611
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL539611 | ||||
| 26698159 | ||||
| 16739330 |
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