CHEMBL436784
ID: CHEMBL436784
Name: Undefined
Max Phase:
Preclinical
Learn more
Molecular Formula: C14H9F9N2O
Molecular Weight: 392.22
Molecule Type: Small molecule
Synonyms and Trade Names:
LGD-2226
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL436784
Compounds similar to CHEMBL436784
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Bioactivity Summary
Total
45
Activity
Ki
Efficacy
EC50
Emax
IC50
AUC
F
T1/2
Histogram Settings
|
Total
7
Journal:
J Med Chem
Bioorg Med Chem Lett
Eur J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL436784. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL436784 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 | empty | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | inactive | 6 |
Molecular Weight:
392.22
Molecular Weight (Monoisotopic):
392.0571
AlogP:
4.48
#Rotatable Bonds:
3
Polar Surface Area:
36.10
Molecular Species:
NEUTRAL
HBA:
2
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
--
CX LogP:
4.28
CX LogD:
4.28
Aromatic Rings:
2
Heavy Atoms:
26
QED Weighted:
0.78
Np Likeness Score:
-0.97
UniChem Connectivity Layer Cross References for
CHEMBL436784
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL436784 | ||||
| DB08089 | ||||
| LGD | ||||
| ZINC000014968232 | ||||
| RI376RM5MT |
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