CHEMBL513425
ID: CHEMBL513425
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C22H24F3N3O2
Molecular Weight: 419.45
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL513425
Compounds similar to CHEMBL513425
Compounds with at least 85% similarity.
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1 - 4 out of 5
Showing data from CHEMBL513425 and its 1 alternative forms.
Bioactivity Summary
Total
25
IC50
Inhibition
Activity
Ki
Showing data from CHEMBL513425 and its 1 alternative forms.
Assay Summary
Total
25
B - Binding
A - ADME
F - Functional
Showing data from CHEMBL513425 and its 1 alternative forms.
Histogram Settings
Total
2
Journal:
Bioorg Med Chem Lett
Med Chem Res
The table below displays ChEMBL targets which are predicted to interact with CHEMBL513425. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL513425 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 | both | 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:
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
CHEMBL513425
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL123978 | ||||
| DB03073 | ||||
| 3MB | ||||
| ZINC000004521662 | ||||
| 591534 |
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