ALSTERPAULLONE
ID: CHEMBL50894
Name: ALSTERPAULLONE
Max Phase:
Preclinical
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Molecular Formula: C16H11N3O3
Molecular Weight: 293.28
Molecule Type: Small molecule
Synonyms and Trade Names:
Alsterpaullone
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL50894
Bioactivity Summary
Total
926
Residual Activity
Ki
Activity
IC50
GI50
Thermal melting change
Potency
Inhibition
Fold change
CC50
AbsAC26_uM
AbsAC35_uM
ID50
Target Summary
Total
393
Enzyme
N/A
Other cytosolic protein
Unclassified protein
Membrane receptor
Transcription factor
Secreted protein
Histogram Settings
|
Total
31
Journal:
J Med Chem
Bioorg Med Chem
Eur J Med Chem
Bioorg Med Chem Lett
Biochem J
Trends Pharmacol Sci
AAPS J
Med Chem Res
Proc Natl Acad Sci U S A
The table below displays ChEMBL targets which are predicted to interact with ALSTERPAULLONE (CHEMBL50894). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not ALSTERPAULLONE (CHEMBL50894) 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 | active | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | inactive | 6 |
Molecular Weight:
293.28
Molecular Weight (Monoisotopic):
293.0800
AlogP:
3.24
#Rotatable Bonds:
1
Polar Surface Area:
88.03
Molecular Species:
NEUTRAL
HBA:
3
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
13.11
CX Basic pKa:
--
CX LogP:
2.68
CX LogD:
2.68
Aromatic Rings:
3
Heavy Atoms:
22
QED Weighted:
0.53
Np Likeness Score:
-0.55
UniChem Connectivity Layer Cross References for
CHEMBL50894
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL50894 | ||||
| DB04014 | ||||
| ATU | ||||
| 5925 | ||||
| 12015322 |
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