Compound Detail
CHEMBL454897
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL454897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQJLVCYAYCTTKJ-KBPBESRZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
441.4
MW (Da)
0.80
ALogP
5
HBA
6
HBD
182.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 9.71 | 9.27 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 0.194 | nM | 9.71 | Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-ba... | 19053825 |
| Glutamate carboxypeptidase 2 | Ki | = | 0.256 | nM | 9.59 | Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric ass... | 19053825 |
| Glutamate carboxypeptidase 2 | Ki | = | 3.1 | nM | 8.51 | Enzymatic Assay for In Vitro Evaluation of PSMA Inhibitors: The inhibitory activ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053825 | 10.1021/jm801055h | Glutamate carboxypeptidase 2 | 2 |
Data from ChEMBL 36 via Core Engine