Compound Detail
CHEMBL5938409
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COc1ccc(-c2ccc(C(=O)NCCCC[C@@H](OC=O)OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5938409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMHMRHLWENQMEW-GMAHTHKFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
2.81
ALogP
8
HBA
4
HBD
177.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Glutamate carboxypeptidase 2 CHEMBL1892 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 6.0 | nM | 8.22 | Fluorescence-Based Amplex Red Glutamic Acid Assay : The PSMA inhibitory activity... | - |
| Glutamate carboxypeptidase 2 | IC50 | = | 30.0 | nM | 7.52 | Fluorescence-Based Amplex Red Glutamic Acid Assay : The PSMA inhibitory activity... | - |
Data from ChEMBL 36 via Core Engine