Compound Detail
CHEMBL5269260
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)CC1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5269260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJJKSFUENZMMGK-MKJGCKHTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
978.1
MW (Da)
-1.33
ALogP
14
HBA
11
HBD
365.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 7.61 | 7.61 | 24.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 24.71 | nM | 7.61 | Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-... | 26878194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26878194 | 10.1021/acs.jmedchem.5b01210 | ADMET | 5 |
| 26878194 | 10.1021/acs.jmedchem.5b01210 | Glutamate carboxypeptidase 2 | 3 |
| 26878194 | 10.1021/acs.jmedchem.5b01210 | No relevant target | 2 |
| 26878194 | 10.1021/acs.jmedchem.5b01210 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine