CHEMBL3392845
ID: CHEMBL3392845
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C21H18F3N3O3S2
Molecular Weight: 481.52
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL3392845
Bioactivity Summary
Total
35
Inhibition
IC50
Potency
Delta Tm
IC50 relative
K
Ratio IC50
Histogram Settings
Total
11
Journal:
N/A
J Med Chem
Bioorg Med Chem Lett
RSC Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL3392845. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL3392845 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 | empty | both | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | inactive | inactive | 6 |
Molecular Weight:
481.52
Molecular Weight (Monoisotopic):
481.0742
AlogP:
5.52
#Rotatable Bonds:
6
Polar Surface Area:
87.30
Molecular Species:
NEUTRAL
HBA:
4
HBD:
3
#RO5 Violations:
1
HBA (Lipinski):
6
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
9.98
CX Basic pKa:
--
CX LogP:
4.72
CX LogD:
4.72
Aromatic Rings:
3
Heavy Atoms:
32
QED Weighted:
0.43
Np Likeness Score:
-2.41
UniChem Connectivity Layer Cross References for
CHEMBL3392845
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL3392845 | ||||
| 1K9 | ||||
| ZINC000095803998 | ||||
| SCHEMBL15702521 | ||||
| 71299339 |
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