CHEMBL456263


ID: CHEMBL456263
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C24H25N5O3S
Molecular Weight: 463.56
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL456263
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Parent:

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Bioactivity Summary
Activity Ki Ratio Ki Solubility
Total
15
Activity
Ki
Ratio Ki
Solubility
Assay Summary
B - Binding A - ADME P - Phys...
Total
15
B - Binding
A - ADME
P - Physicochemical
Target Summary
Enzyme Membrane... N/A
Total
11
Enzyme
Membrane receptor
N/A
0.17 0.33 0.5 0.67 0.83 1 2009 2010 Year→
Total
2
Journal:
Bioorg Med Chem Lett
J Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL456263. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL456263 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 reductaseemptyemptyboth6
CHEMBL2725Beta-lactamaseactiveactiveboth6
CHEMBL5062Coagulation factor Xactiveactiveactive6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyemptyinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
Molecular Weight:
463.56
Molecular Weight (Monoisotopic):
463.1678
AlogP:
3.90
#Rotatable Bonds:
7
Polar Surface Area:
90.21
Molecular Species:
NEUTRAL
HBA:
7
HBD:
0
#RO5 Violations:
0
HBA (Lipinski):
8
HBD (Lipinski):
0
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
3.82
CX LogP:
3.48
CX LogD:
3.48
Aromatic Rings:
4
Heavy Atoms:
33
QED Weighted:
0.41
Np Likeness Score:
-1.70
Alert SetPriorityAlerts
MLSMR3
Alert ID: 82980073 Alert Name: Hetero_hetero
1
1 out of 1
UniChem Connectivity Layer Cross References for CHEMBL456263

Columns Legend:

  • S: stereochemical difference.
  • I: isotopic difference.
  • P: protonation differences identified.


ChEMBL
ZINC
PubChem ('Thomson Pharma' subset)
PubChem Compounds
BindingDB
MatchIdentical ComponentSIP
CHEMBL456263
ZINC000040849222
57553759
25212177
50326715
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