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Compound Detail

CHEMBL858

EDETIC ACID
🧪 Phase III
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🧪 Phase III
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL858
Name EDETIC ACID
Phase Phase III
Structure Type MOL
InChI Key KCXVZYZYPLLWCC-UHFFFAOYSA-N

Known Names

Acide edetique Acido edetico Edetic acid Edta Ethylenebis(iminodiacetic acid) Versene acid
9
Targets
33
Activities
3
Assay Types
0
PK Parameters
20
Publications
6
Known Names
4
Indications

Molecular Properties

292.2
MW (Da)
-2.07
ALogP
6
HBA
4
HBD
155.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C10H16N2O8
MW 292.24
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness -0.35

Indications

Coronary Disease Urinary Tract Infections Herpes Simplex Infections

Activity Summary

IC50 29 meas. best 7.0
EC50 2 meas. best 5.0
Ki 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 5.635 100.0 2
Unchecked
CHEMBL612545
 IC50 6.27 5.7133 540.0 3
No relevant target
CHEMBL2362975
 IC50 5.76 4.802 1750.0 5
Amyloid-beta precursor protein
CHEMBL2487
 IC50 5.11 4.83 7700.0 2
Beta-lactamase VIM-1
CHEMBL1287601
 IC50 5.03 5.03 9300.0 1
Unchecked
CHEMBL612545
 EC50 5.0 5.0 10000.0 1
Angiotensin-converting enzyme
CHEMBL1808
 IC50 4.85 4.85 14000.0 1
No relevant target
CHEMBL2362975
 EC50 4.75 4.75 18000.0 1
Beta-lactamase
CHEMBL1293244
 IC50 4.55 4.55 27900.0 1
Eyes absent homolog 2
CHEMBL1293275
 IC50 4.19 4.095 65000.0 2
cAMP-specific 3',5'-cyclic phosphodiesterase 4B
CHEMBL2366442
 IC50 4.13 4.13 74000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Antioxidant activity assessed as ferrous ion chelating effect after 10 mins 20584613
Unchecked IC50 = 540.0 nM 6.27 Inhibition of bacterial NDM-1 using CDC-1 as substrate incubated for 30 mins 35152091
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of NDM-1 (unknown origin) 34225181
No relevant target IC50 = 1750.0 nM 5.76 Zinc chelation-dependent inhibition of NDM-1 (unknown origin) expressed in Esche... 34303873
Amyloid-beta precursor protein IC50 = 7700.0 nM 5.11 Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavi... 23905680
Unchecked IC50 = 8470.0 nM 5.07 Inhibition of Stenotrophomonas maltophilia NDM1 expressed in Escherichia coli BL... 30776696
Beta-lactamase VIM-1 IC50 = 9300.0 nM 5.03 Inhibition of Pseudomonas aeruginosa VIM-1 beta-lactamase after 10 mins 18644957
Unchecked EC50 = 10000.0 nM 5.0 Concentration required for obtaining 50% of the fluorescence intensity of copper... 12729634
No relevant target IC50 = 12500.0 nM 4.9 Zinc chelation-dependent inhibition of IMP-4 (unknown origin) expressed in Esche... 34303873
Angiotensin-converting enzyme IC50 = 14000.0 nM 4.85 Inhibition of ACE (unknown origin) using hippuryl-L-histidyl-L-leucine as substr... 29405714
No relevant target EC50 = 18000.0 nM 4.75 Metal chelating activity assessed as compound-Fe2+ complex formation by chrome-a... 37728876
No relevant target IC50 = 20000.0 nM 4.7 Metal chelating activity of the compound assessed as ferrous ion complex formati... 27100030
Beta-lactamase IC50 = 27900.0 nM 4.55 Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as s... 22921080
Amyloid-beta precursor protein IC50 = 28400.0 nM 4.55 Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavi... 23905680
No relevant target IC50 = 42000.0 nM 4.38 Metal chelating activity assessed as Fe2+-compound complex fromation incubated f... 27663547
NON-PROTEIN TARGET IC50 = 54000.0 nM 4.27 Antioxidant activity assessed as inhibiton of Fe2+-induced Fenton reaction-media... 23751098
No relevant target IC50 = 54000.0 nM 4.27 Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct forma... 26447940
Eyes absent homolog 2 IC50 = 65000.0 nM 4.19 Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escheri... -
cAMP-specific 3',5'-cyclic phosphodiesterase 4B IC50 = 74000.0 nM 4.13 Inhibition of Serpentes (snake) venom phosphodiesterase using bis(p-nitrophenyl)... -
Eyes absent homolog 2 IC50 = 100000.0 nM 4.0 Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escheri... -

Literature References

PubMed DOI Target Context # Activities
10425108 10.1021/jm990141f Mus musculus 24
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
34303873 10.1016/j.ejmech.2021.113702 No relevant target 6
29638121 10.1021/acs.jmedchem.7b01903 Staphylococcus aureus 5
34418785 10.1016/j.ejmech.2021.113779 No relevant target 5
17064069 10.1021/jm0606342 Unchecked 4
17074799 10.1128/aac.00154-06 Staphylococcus aureus 4
17074799 10.1128/aac.00154-06 Candida parapsilosis 4
28809565 10.1021/acs.jmedchem.7b00407 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
33881312 10.1021/acs.jmedchem.1c00168 Staphylococcus aureus 4
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 4
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 3
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 3
33881312 10.1021/acs.jmedchem.1c00168 Enterococcus faecalis 3
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 3
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 3
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 3
7996537 10.1021/jm00051a002 Zinc finger protein 40 3
34865870 10.1016/j.ejmech.2021.113975 Unchecked 3

Data from ChEMBL 36 via Core Engine