Compound Detail
CHEMBL5186540
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CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCc3cn(CCCNC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc4cccc(Cl)c4)nn3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
Basic Information
| ChEMBL ID | CHEMBL5186540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUAIXCVBDDVIPJ-KNDINEGYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1729.4
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 2.6 | nM | 8.59 | Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition o... | 33822606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33822606 | 10.1021/acs.jmedchem.0c01935 | ADMET | 11 |
| 33822606 | 10.1021/acs.jmedchem.0c01935 | Glutamate carboxypeptidase 2 | 5 |
| 33822606 | 10.1021/acs.jmedchem.0c01935 | No relevant target | 2 |
| 33822606 | 10.1021/acs.jmedchem.0c01935 | LNCaP | 1 |
| 33822606 | 10.1021/acs.jmedchem.0c01935 | PC-3 | 1 |
| 35661685 | 10.1016/j.bmcl.2022.128840 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine