CHEMBL458767
ID: CHEMBL458767
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C24H42O7P2
Molecular Weight: 504.54
Molecule Type: Small molecule
Synonyms and Trade Names:
SR-12813
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL458767
Bioactivity Summary
Total
94
Growth Rate
Delta TM
Ratio
EC50
Activity
Potency
Solubility
Delta Tm
IC50
Assay Summary
Total
42
B - Binding
F - Functional
A - ADME
P - Physicochemical
T - Toxicity
Target Summary
Total
24
Enzyme
N/A
Transcription factor
Epigenetic regulator
Unclassified protein
Histogram Settings
|
Total
11
Journal:
J Med Chem
N/A
Bioorg Med Chem
Drug Metab Dispos
Bioorg Med Chem Lett
Medchemcomm
The table below displays ChEMBL targets which are predicted to interact with CHEMBL458767. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL458767 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 | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | active | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | active | 6 |
Molecular Weight:
504.54
Molecular Weight (Monoisotopic):
504.2406
AlogP:
7.82
#Rotatable Bonds:
11
Polar Surface Area:
91.29
Molecular Species:
NEUTRAL
HBA:
7
HBD:
1
#RO5 Violations:
2
HBA (Lipinski):
7
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
2
CX Acidic pKa:
10.42
CX Basic pKa:
--
CX LogP:
6.75
CX LogD:
6.75
Aromatic Rings:
1
Heavy Atoms:
33
QED Weighted:
0.31
Np Likeness Score:
0.04
UniChem Connectivity Layer Cross References for
CHEMBL458767
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL458767 | ||||
| DB04466 | ||||
| SRL | ||||
| 2763 | ||||
| 12014425 |
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