CHEMBL2070936
ID: CHEMBL2070936
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C22H27FN4O2
Molecular Weight: 398.48
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL2070936
Bioactivity Summary
Total
28
IC50
CL
CLH
Drug metabolism
F
Fu
LogD
Solubility
Vdss
LogD7.4
Total
2
Journal:
Bioorg Med Chem Lett
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL2070936. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL2070936 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 | inactive | inactive | 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:
398.48
Molecular Weight (Monoisotopic):
398.2118
AlogP:
2.45
#Rotatable Bonds:
4
Polar Surface Area:
76.44
Molecular Species:
NEUTRAL
HBA:
4
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
11.82
CX Basic pKa:
2.84
CX LogP:
2.28
CX LogD:
2.28
Aromatic Rings:
1
Heavy Atoms:
29
QED Weighted:
0.85
Np Likeness Score:
-1.44
UniChem Connectivity Layer Cross References for
CHEMBL2070936
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL9249 | ||||
| CHEMBL66 | ||||
| CHEMBL337309 | ||||
| CHEMBL209462 | ||||
| CHEMBL1492383 |
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