CHEMBL330803
ID: CHEMBL330803
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C17H21N5
Molecular Weight: 295.39
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Compounds similar to CHEMBL330803
1 - 3 out of 3
Total
2
Journal:
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL330803. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL330803 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 | inactive | inactive | inactive | 7 |
CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
295.39
Molecular Weight (Monoisotopic):
295.1797
AlogP:
2.78
#Rotatable Bonds:
4
Polar Surface Area:
49.74
Molecular Species:
BASE
HBA:
4
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
5
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
9.73
CX LogP:
1.96
CX LogD:
-0.35
Aromatic Rings:
3
Heavy Atoms:
22
QED Weighted:
0.80
Np Likeness Score:
-1.42
UniChem Connectivity Layer Cross References for
CHEMBL330803
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
Match | Identical Component | S | I | P |
---|---|---|---|---|
CHEMBL330803 | ||||
ZINC000013765975 | ||||
44344504 | ||||
J893.654D | ||||
50060433 |