TAPRENEPAG
ID: CHEMBL2107783
Name: TAPRENEPAG
Max Phase:
Phase 2
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Molecular Formula: C24H22N4O5S
Molecular Weight: 478.53
Molecule Type: Small molecule
Synonyms and Trade Names:
TAPRENEPAG
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL2107783
Bioactivity Summary
Total
162
Inhibition
%Inhib (Mean)
Growth Rate
%Max (Mean)
Delta TM
Ki
Ratio Ki
EC50
IC50
Target Summary
Total
76
Membrane receptor
Enzyme
N/A
Epigenetic regulator
Transporter
Ion channel
Histogram Settings
Total
8
Journal:
N/A
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with TAPRENEPAG (CHEMBL2107783). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not TAPRENEPAG (CHEMBL2107783) 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 | active | active | active | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
478.53
Molecular Weight (Monoisotopic):
478.1311
AlogP:
3.12
#Rotatable Bonds:
10
Polar Surface Area:
114.62
Molecular Species:
ACID
HBA:
7
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
9
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
3.07
CX Basic pKa:
1.71
CX LogP:
2.43
CX LogD:
-0.80
Aromatic Rings:
4
Heavy Atoms:
34
QED Weighted:
0.37
Np Likeness Score:
-2.14
UniChem Connectivity Layer Cross References for
CHEMBL2107783
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL2107783 | ||||
| DB12623 | ||||
| GNO | ||||
| 5816 | ||||
| ZINC000072266311 |
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