Compound Detail
CHEMBL4280968
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c1ccccc1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4280968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFDHXMJDHQVEHD-OALUTQOASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
575.5
MW (Da)
1.22
ALogP
7
HBA
6
HBD
215.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | IC50 | = | 0.13 | nM | 9.89 | 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