Compound Detail
CHEMBL4277729
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1cccc(F)c1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4277729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXSKDWRQIMQLKQ-STQMWFEESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
1.00
ALogP
5
HBA
6
HBD
182.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | IC50 | = | 0.28 | nM | 9.55 | Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated fo... | 30429952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30429952 | 10.1021/acsmedchemlett.8b00318 | Glutamate carboxypeptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine