Compound Detail
CHEMBL5428246
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O=C(O)CC(=O)NC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cc(I)cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CNC(=O)CC(=O)O)C(=O)O)C(=O)O)c1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5428246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVSWNIYGIAPJML-CMOCDZPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
980.7
MW (Da)
-2.32
ALogP
12
HBA
14
HBD
422.5
PSA (Ų)
0.02
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 7.47 | 7.47 | 33.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 33.82 | nM | 7.47 | Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibiti... | 37161996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37161996 | 10.1021/acs.jmedchem.3c00309 | Glutamate carboxypeptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine