CHEMBL229301
ID: CHEMBL229301
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C11H8O3
Molecular Weight: 188.18
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL229301
Bioactivity Summary
Total
12
Potency
Activity
IC50
Delta Tm
Inhibition
Histogram Settings
Total
3
Journal:
Bioorg Med Chem
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL229301. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL229301 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 | active | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
188.18
Molecular Weight (Monoisotopic):
188.0473
AlogP:
2.24
#Rotatable Bonds:
1
Polar Surface Area:
57.53
Molecular Species:
ACID
HBA:
2
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
2.69
CX Basic pKa:
--
CX LogP:
2.97
CX LogD:
-0.53
Aromatic Rings:
2
Heavy Atoms:
14
QED Weighted:
0.72
Np Likeness Score:
0.09
UniChem Connectivity Layer Cross References for
CHEMBL229301
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL3110223 | ||||
| 75X | ||||
| ZINC000103255608 | ||||
| 76310335 | ||||
| 50495354 |
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