EDETIC ACID
ID: CHEMBL858
Name: EDETIC ACID
Max Phase:
Phase 3
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Molecular Formula: C10H16N2O8
Molecular Weight: 292.24
Molecule Type: Small molecule
Synonyms and Trade Names:
ACIDE EDETIQUE
ACIDO EDETICO
Edetate
Edetic Acid
EDETIC ACID
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL858
Compounds similar to CHEMBL858
Compounds with at least 85% similarity.
1
2
3
1 - 3 out of 3
Bioactivity Summary
Total
280
AC50
Activity
IC50
ID/g
Inhibition
CFU/ml
MBC
MBEC
MIC
Potency
Binding
EC50
IZ
Fe removed
Ki
DILI_Concern
DILI_severity_class
HepSE_Combined Scores
HepSE_bilirubinemia
HepSE_cholecystitis
Other
Assay Summary
Total
273
B - Binding
F - Functional
A - ADME
P - Physicochemical
T - Toxicity
U - Unassigned
Target Summary
Total
107
Membrane receptor
Enzyme
N/A
Transcription factor
Ion channel
Transporter
Epigenetic regulator
Secreted protein
Histogram Settings
|
Total
72
Journal:
J Med Chem
Eur J Med Chem
Bioorg Med Chem
N/A
J Nat Prod
Antimicrob Agents Chemother
Bioorg Med Chem Lett
Med Chem Res
PLoS Comput Biol
Mol Pharmacol
Drug Discov Today
ACS Med Chem Lett
Nat Commun
The table below displays ChEMBL targets which are predicted to interact with EDETIC ACID (CHEMBL858). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not EDETIC ACID (CHEMBL858) 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 | empty | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | active | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
292.24
Molecular Weight (Monoisotopic):
292.0907
AlogP:
-2.07
#Rotatable Bonds:
11
Polar Surface Area:
155.68
Molecular Species:
ZWITTERION
HBA:
6
HBD:
4
#RO5 Violations:
0
HBA (Lipinski):
10
HBD (Lipinski):
4
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
0.33
CX Basic pKa:
10.62
CX LogP:
-4.92
CX LogD:
-14.73
Aromatic Rings:
0
Heavy Atoms:
20
QED Weighted:
0.33
Np Likeness Score:
-0.35
UniChem Connectivity Layer Cross References for
CHEMBL858
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
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