CHEMBL330803


ID: CHEMBL330803
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C17H21N5
Molecular Weight: 295.39
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL330803
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Parent:

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Compounds similar to CHEMBL330803
Compounds with at least 85% similarity.



Similarity: 97.56
1

Similarity: 92.86
2

Similarity: 86.67
3
1 - 3 out of 3
Bioactivity Summary
IC50 Selectivity Selectiv...
Total
6
IC50
Selectivity
Selectivity ratio
Assay Summary
B - Binding
Total
6
B - Binding
Target Summary
Membrane...
Total
3
Membrane receptor
0.17 0.33 0.5 0.67 0.83 1 1997 1998 1999 Year→
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

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveinactive6
CHEMBL2725Beta-lactamaseactiveactiveactive6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
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.


ChEMBL
ZINC
PubChem Compounds
Nikkaji
BindingDB
MatchIdentical ComponentSIP
CHEMBL330803
ZINC000013765975
44344504
J893.654D
50060433
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