CHEMBL3884277


ID: CHEMBL3884277
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C20H24N6O2
Molecular Weight: 380.45
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Bioactivity Summary
T1/2 CL IC50 LogD Vd
Total
6
T1/2
CL
IC50
LogD
Vd
Assay Summary
A - ADME B - Binding P - Phys...
Total
6
A - ADME
B - Binding
P - Physicochemical
Target Summary
N/A Enzyme
Total
3
N/A
Enzyme
0.17 0.33 0.5 0.67 0.83 1 2017 Year→
Total
1
Journal:
Bioorg Med Chem Lett

The table below displays ChEMBL targets which are predicted to interact with CHEMBL3884277. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL3884277 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-lactamaseemptyinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
Molecular Weight:
380.45
Molecular Weight (Monoisotopic):
380.1961
AlogP:
2.25
#Rotatable Bonds:
3
Polar Surface Area:
91.32
Molecular Species:
NEUTRAL
HBA:
6
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
8
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
11.43
CX Basic pKa:
5.27
CX LogP:
0.86
CX LogD:
0.86
Aromatic Rings:
2
Heavy Atoms:
28
QED Weighted:
0.88
Np Likeness Score:
-1.15
UniChem Connectivity Layer Cross References for CHEMBL3884277

Columns Legend:

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


ChEMBL
PubChem Compounds
BindingDB
MatchIdentical ComponentSIP
CHEMBL3884277
134129875
50209095
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