EDETIC ACID


ID: CHEMBL858
Name: EDETIC ACID
Max Phase:
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:
Alternative forms of compound CHEMBL858
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Parent:

EDETIC ACID
Compounds similar to CHEMBL858
Compounds with at least 85% similarity.


PENTETATE CALCIUM TRISODIUM
Similarity: 93.33
1
PENTETATE ZINC TRISODIUM
Similarity: 93.33
2
PENTETIC ACID
Similarity: 93.33
3
1 - 3 out of 3
Bioactivity Summary
AC50 Activity IC50 ID/g Inhibition Other
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
B - Binding F - Func... A - ADME
Total
273
B - Binding
F - Functional
A - ADME
P - Physicochemical
T - Toxicity
U - Unassigned
Target Summary
Membrane... Enzyme N/A Transcri... Ion channel Transporter
Total
107
Membrane receptor
Enzyme
N/A
Transcription factor
Ion channel
Transporter
Epigenetic regulator
Secreted protein
Histogram Settings


1.33 2.67 4 5.33 6.67 8 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 27... Year→
|
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

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveinactive6
CHEMBL2725Beta-lactamaseemptyinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyactive6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
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
Alert SetPriorityAlerts
Glaxo8
Alert ID: 79176266 Alert Name: I2 Compounds with 4 or more acidic groups
1
1 out of 1
BMS7
Alert ID: 81103052 Alert Name: gte_3_COOH
1
1 out of 1
MLSMR3
Alert ID: 81419524 Alert Name: polyacidic
1
Alert ID: 82138415 Alert Name: Long aliphatic chain
2
1 - 2 out of 2
UniChem Connectivity Layer Cross References for CHEMBL858

Columns Legend:

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


ChEMBL
DrugBank
PDBe (Protein Data Bank Europe)
KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand
ChEBI (Chemical Entities of Biological Interest).
MatchIdentical ComponentSIP
CHEMBL858
DB00974
EDT
C00284
4735
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