CHEMBL442519
ID: CHEMBL442519
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C62H111N11O13
Molecular Weight: 1218.63
Molecule Type: Small molecule
Synonyms and Trade Names:
[(40-Oh)Meleu]4-Cyclosporin A
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL442519
Compounds similar to CHEMBL442519
Compounds with at least 85% similarity.
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1 - 4 out of 25
Total
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Journal:
Bioorg Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with CHEMBL442519. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL442519 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 | empty | active | both | 6 |
| CHEMBL2725 | Beta-lactamase | inactive | both | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | active | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | active | active | 6 |
Molecular Weight:
1218.63
Molecular Weight (Monoisotopic):
1217.8363
AlogP:
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#Rotatable Bonds:
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Polar Surface Area:
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Molecular Species:
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HBA:
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HBD:
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#RO5 Violations:
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HBA (Lipinski):
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HBD (Lipinski):
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#RO5 Violations (Lipinski):
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CX Acidic pKa:
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CX Basic pKa:
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CX LogP:
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CX LogD:
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Aromatic Rings:
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Heavy Atoms:
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QED Weighted:
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Np Likeness Score:
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UniChem Connectivity Layer Cross References for
CHEMBL442519
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL3544883 | ||||
| 140167 | ||||
| 15187527 | ||||
| 10192176 | ||||
| 85339789 |
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