Compound Detail
CHEMBL1234848
NITRILOTRIACETIC ACID Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1234848 |
| Name | NITRILOTRIACETIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGFYIUFZLHCRTH-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
191.1
MW (Da)
-1.46
ALogP
4
HBA
3
HBD
115.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
Kd 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | Kd | 7.77 | 7.77 | 17.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | Kd | = | 17.0 | nM | 7.77 | Binding affinity to Zn(II)+ incubated for 60 mins using RhodZin-3 by fuorescence... | 33538587 |
| Metallo-beta-lactamase type 2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of NDM1 (unknown origin) using fluorescent cephalosporin FC5 as subst... | 35988449 |
| Unchecked | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of VIM2 (unknown origin) using fluorescent cephalosporin FC5 as subst... | 35988449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35988449 | 10.1016/j.ejmech.2022.114677 | Unchecked | 2 |
| 33538587 | 10.1021/acs.jmedchem.0c01360 | No relevant target | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Metallo-beta-lactamase type 2 | 1 |
Data from ChEMBL 36 via Core Engine