Compound Detail
CHEMBL454898
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cncc(I)c1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL454898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMTBXFVMGMLOHV-STQMWFEESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.3
MW (Da)
0.66
ALogP
6
HBA
6
HBD
195.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 9.46 | 9.355 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 0.351 | nM | 9.46 | Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric ass... | 19053825 |
| Glutamate carboxypeptidase 2 | Ki | = | 0.557 | nM | 9.25 | Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-ba... | 19053825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053825 | 10.1021/jm801055h | Glutamate carboxypeptidase 2 | 2 |
Data from ChEMBL 36 via Core Engine