Compound Detail
CHEMBL4636963
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4636963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVUMCDVBOOOTES-XLIKFSOKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
954.7
MW (Da)
0.69
ALogP
10
HBA
11
HBD
344.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | IC50 | = | 1.99 | nM | 8.7 | Displacement of [125I]MIP-1095 from PSMA in human PC3-PIP cells after 1 hr by ga... | 32001090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32001090 | 10.1016/j.bmc.2020.115319 | Glutamate carboxypeptidase 2 | 2 |
Data from ChEMBL 36 via Core Engine