MALEIC ACID
ID: CHEMBL539648
Name: MALEIC ACID
Max Phase:
Preclinical
Learn more
Molecular Formula: C4H4O4
Molecular Weight: 116.07
Molecule Type: Small molecule
Synonyms and Trade Names:
Maleic Acid
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL539648
Compounds similar to CHEMBL539648
Compounds with at least 85% similarity.
1
1 out of 1
Bioactivity Summary
Total
27
Potency
Inhibition
Activity
Ki
Hepatotoxicity
IC50
AC50
Ac50
TDI
Target Summary
Total
11
N/A
Transcription factor
Enzyme
Epigenetic regulator
Membrane receptor
Unclassified protein
Histogram Settings
Total
7
Journal:
N/A
Bioorg Med Chem
Chem Res Toxicol
Drug Metab Dispos
Bioorg Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with MALEIC ACID (CHEMBL539648). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not MALEIC ACID (CHEMBL539648) 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
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | inactive | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
116.07
Molecular Weight (Monoisotopic):
116.0110
AlogP:
-0.29
#Rotatable Bonds:
2
Polar Surface Area:
74.60
Molecular Species:
ACID
HBA:
2
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
2.85
CX Basic pKa:
--
CX LogP:
-0.04
CX LogD:
-5.21
Aromatic Rings:
0
Heavy Atoms:
8
QED Weighted:
0.49
Np Likeness Score:
0.54
UniChem Connectivity Layer Cross References for
CHEMBL539648
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL503160 | ||||
| CHEMBL539648 | ||||
| DB01677 | ||||
| DB04299 | ||||
| FUM |
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource
Learn More
ChEMBL is a Global Core Biodata Resource