[1,4']Bipiperidinyl
ID: CHEMBL174391
Name: [1,4']Bipiperidinyl
Max Phase:
Preclinical
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Molecular Formula: C10H20N2
Molecular Weight: 168.28
Molecule Type: Small molecule
Synonyms and Trade Names:
[1,4']Bipiperidinyl
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL174391
Compounds similar to CHEMBL174391
Compounds with at least 85% similarity.
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Bioactivity Summary
Total
8
Activity
BsI
CLogP
IC50
LogP
Sp St
pK1
pK2
Histogram Settings
Total
2
Journal:
J Med Chem
Eur J Med Chem
The table below displays ChEMBL targets which are predicted to interact with [1,4']Bipiperidinyl (CHEMBL174391). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not [1,4']Bipiperidinyl (CHEMBL174391) 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 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
168.28
Molecular Weight (Monoisotopic):
168.1626
AlogP:
1.22
#Rotatable Bonds:
1
Polar Surface Area:
15.27
Molecular Species:
BASE
HBA:
2
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
2
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
10.45
CX LogP:
0.68
CX LogD:
-2.72
Aromatic Rings:
0
Heavy Atoms:
12
QED Weighted:
0.63
Np Likeness Score:
-0.52
UniChem Connectivity Layer Cross References for
CHEMBL174391
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL126726 | ||||
| DB04007 | ||||
| WRB | ||||
| ZINC000002046960 | ||||
| 8S51TS26BA |
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