CHEMBL3392091


ID: CHEMBL3392091
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C26H50N4O5
Molecular Weight: 498.71
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL3392091
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Parent:

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Compounds similar to CHEMBL3392091
Compounds with at least 85% similarity.



Similarity: 100.00
1

Similarity: 100.00
2

Similarity: 100.00
3

Similarity: 100.00
4
1 - 4 out of 11
Bioactivity Summary
Ki
Total
1
Ki
Assay Summary
B - Binding
Total
1
B - Binding
Target Summary
Enzyme
Total
1
Enzyme
0.17 0.33 0.5 0.67 0.83 1 1986 Year→
Total
1
Journal:
J Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL3392091. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL3392091 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-lactamaseemptybothboth6
CHEMBL5062Coagulation factor Xemptyemptyactive6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyemptyinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyemptyactive6
Molecular Weight:
498.71
Molecular Weight (Monoisotopic):
498.3781
AlogP:
2.12
#Rotatable Bonds:
16
Polar Surface Area:
136.63
Molecular Species:
NEUTRAL
HBA:
5
HBD:
5
#RO5 Violations:
0
HBA (Lipinski):
9
HBD (Lipinski):
5
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
12.61
CX Basic pKa:
--
CX LogP:
2.22
CX LogD:
2.22
Aromatic Rings:
0
Heavy Atoms:
35
QED Weighted:
0.22
Np Likeness Score:
0.13
Alert SetPriorityAlerts
MLSMR3
Alert ID: 82426058 Alert Name: Long aliphatic chain
1
Alert ID: 83455434 Alert Name: Dipeptide
2
1 - 2 out of 2
UniChem Connectivity Layer Cross References for CHEMBL3392091

Columns Legend:

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


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