Compound Detail
CHEMBL604257
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O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccco1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL604257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDHPABCLBICMJM-IRXDYDNUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
557.3
MW (Da)
2.23
ALogP
5
HBA
5
HBD
158.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 8.28 | 8.28 | 5.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 5.3 | nM | 8.28 | Inhibition of human cloned glutamate carboxypeptidase 2 | 19897367 |
| Glutamate carboxypeptidase 2 | Ki | = | 5.3 | nM | 8.28 | Binding affinity to NAALADase | 23025786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19897367 | 10.1016/j.bmcl.2009.10.061 | Glutamate carboxypeptidase 2 | 1 |
| 23025786 | 10.1021/jm300710j | Glutamate carboxypeptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine