CHEMBL3891157
ID: CHEMBL3891157
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C4H5LiO3
Molecular Weight: 108.02
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL3891157
Showing data from CHEMBL3891157 and its parent (CHEMBL1230762).
Bioactivity Summary
Total
12
Inhibition
Activity
Delta Tm
EC50
Ki
Km
Showing data from CHEMBL3891157 and its parent (CHEMBL1230762).
Showing data from CHEMBL3891157 and its parent (CHEMBL1230762).
Target Summary
Total
8
Transporter
Enzyme
Epigenetic regulator
Membrane receptor
N/A
The table below displays ChEMBL targets which are predicted to interact with CHEMBL3891157. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL3891157 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 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Calculated properties from parent
:
Molecular Weight:
102.09
Molecular Weight (Monoisotopic):
102.0317
AlogP:
0.05
#Rotatable Bonds:
2
Polar Surface Area:
54.37
Molecular Species:
ACID
HBA:
2
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
4.02
CX Basic pKa:
--
CX LogP:
0.00
CX LogD:
-3.15
Aromatic Rings:
0
Heavy Atoms:
7
QED Weighted:
0.50
Np Likeness Score:
0.90
UniChem Connectivity Layer Cross References for
CHEMBL3891157
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL3891157 | ||||
| 6881402 | ||||
| SCHEMBL1060966 | ||||
| SCHEMBL2548822 | ||||
| SCHEMBL7017894 |
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