CHEMBL115357


ID: CHEMBL115357
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C29H40N6O7
Molecular Weight: 584.67
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL115357
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Parent:

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Compounds similar to CHEMBL115357
Compounds with at least 85% similarity.



Similarity: 100.00
1

Similarity: 90.48
2

Similarity: 90.48
3

Similarity: 86.36
4
1 - 4 out of 5
Bioactivity Summary
Ki K obs / 1 Ki obs /...
Total
4
Ki
K obs / 1
Ki obs / [I]
Assay Summary
B - Binding
Total
4
B - Binding
Target Summary
Enzyme
Total
1
Enzyme
0.17 0.33 0.5 0.67 0.83 1 1998 1999 2000 Year→
Total
2
Journal:
J Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL115357. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL115357 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-1emptyemptyinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyemptyempty6
Molecular Weight:
584.67
Molecular Weight (Monoisotopic):
584.2958
AlogP:
3.03
#Rotatable Bonds:
12
Polar Surface Area:
175.99
Molecular Species:
NEUTRAL
HBA:
7
HBD:
6
#RO5 Violations:
2
HBA (Lipinski):
13
HBD (Lipinski):
6
#RO5 Violations (Lipinski):
3
CX Acidic pKa:
9.56
CX Basic pKa:
--
CX LogP:
3.58
CX LogD:
3.58
Aromatic Rings:
2
Heavy Atoms:
42
QED Weighted:
0.21
Np Likeness Score:
-0.47
Alert SetPriorityAlerts
Glaxo8
Alert ID: 79083590 Alert Name: R17 acylhydrazide
1
1 out of 1
Dundee4
Alert ID: 80428012 Alert Name: Oxygen-nitrogen single bond
1
1 out of 1
MLSMR3
Alert ID: 82170100 Alert Name: Long aliphatic chain
1
Alert ID: 82957490 Alert Name: Hetero_hetero
2
Alert ID: 83194867 Alert Name: hydrazine
3
1 - 3 out of 5
UniChem Connectivity Layer Cross References for CHEMBL115357

Columns Legend:

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


ChEMBL
DrugBank
PDBe (Protein Data Bank Europe)
ZINC
MatchIdentical ComponentSIP
CHEMBL115357
CHEMBL2316588
DB03891
INA
ZINC000014880956
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