CHEMBL1614722
ID: CHEMBL1614722
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C22H30N2O2
Molecular Weight: 354.49
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative forms of compound CHEMBL1614722
Compounds similar to CHEMBL1614722
Compounds with at least 85% similarity.
1
1 out of 1
Showing data from CHEMBL1614722 and its 1 alternative forms.
Bioactivity Summary
Total
17
IC50
Inhibition
Stability
F
Solubility
T1/2
Activity
Showing data from CHEMBL1614722 and its 1 alternative forms.
Assay Summary
Total
17
A - ADME
B - Binding
F - Functional
P - Physicochemical
Showing data from CHEMBL1614722 and its 1 alternative forms.
No data available. (Documents related to CHEMBL1614722)
The table below displays ChEMBL targets which are predicted to interact with CHEMBL1614722. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1614722 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 | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
354.49
Molecular Weight (Monoisotopic):
354.2307
AlogP:
4.29
#Rotatable Bonds:
6
Polar Surface Area:
76.21
Molecular Species:
ZWITTERION
HBA:
3
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
4.69
CX Basic pKa:
9.21
CX LogP:
2.11
CX LogD:
2.11
Aromatic Rings:
2
Heavy Atoms:
26
QED Weighted:
0.81
Np Likeness Score:
-0.27
UniChem Connectivity Layer Cross References for
CHEMBL1614722
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1614722 | ||||
| 01T | ||||
| ZINC000064746549 | ||||
| SCHEMBL4112626 | ||||
| 17495990 |
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