Compound Detail
CHEMBL5279511
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(CNC(=O)c2ccc(CNC(=O)c3ccc(CNC(=O)c4ccc(CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)cc4)cc3)cc2)cc1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5279511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQMSQIKHJMSYNJ-CRKOEVGVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1238.3
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.06
Ki 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| LNCaP CHEMBL612518 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 6.19 | nM | 8.21 | Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-... | 26878194 |
| LNCaP | IC50 | = | 8.7 | nM | 8.06 | Antiproliferative activity against human LNCaP cells assessed as reduction in ce... | 36655127 |
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 |
| 36655127 | 10.1021/acsmedchemlett.2c00510 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine