BUFALIN
ID: CHEMBL399680
Name: BUFALIN
Max Phase:
Preclinical
Learn more
Molecular Formula: C24H34O4
Molecular Weight: 386.53
Molecule Type: Small molecule
Synonyms and Trade Names:
Bufalin
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL399680
Compounds similar to CHEMBL399680
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Bioactivity Summary
Total
156
Activity
IC50
EC50
TDI
Inhibition
IC50 ratio
Ratio IC50
Ki
Kinact
FC
Target Summary
Total
52
N/A
Enzyme
Ion channel
Transcription factor
Transporter
Histogram Settings
|
Total
14
Journal:
J Nat Prod
J Med Chem
Eur J Med Chem
Bioorg Med Chem Lett
Bioorg Med Chem
The table below displays ChEMBL targets which are predicted to interact with BUFALIN (CHEMBL399680). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not BUFALIN (CHEMBL399680) 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 | empty | inactive | 6 |
Molecular Weight:
386.53
Molecular Weight (Monoisotopic):
386.2457
AlogP:
4.24
#Rotatable Bonds:
1
Polar Surface Area:
70.67
Molecular Species:
NEUTRAL
HBA:
4
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
0.28
CX LogP:
3.28
CX LogD:
3.28
Aromatic Rings:
1
Heavy Atoms:
28
QED Weighted:
0.76
Np Likeness Score:
2.78
UniChem Connectivity Layer Cross References for
CHEMBL399680
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL399680 | ||||
| CHEMBL2069047 | ||||
| CHEMBL2385659 | ||||
| BUF | ||||
| C16922 |
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource
Learn More
ChEMBL is a Global Core Biodata Resource