Compound Detail
CHEMBL5430047
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O=C(O)CC[C@H](Nc1c(N[C@@H](CCCCNC(=O)c2cc(I)cc(C(=O)NCCCC[C@H](Nc3c(N[C@@H](CCC(=O)O)C(=O)O)c(=O)c3=O)C(=O)O)c2)C(=O)O)c(=O)c1=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5430047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJCRDJHAGVELIX-CMOCDZPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
998.7
MW (Da)
-0.13
ALogP
16
HBA
12
HBD
398.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 6.97 | 6.97 | 107.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 107.0 | nM | 6.97 | 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