Compound Detail
CHEMBL5206903
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CCCCCC(=O)NCc4cn(CCCNC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5cccc(Cl)c5)nn4)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
Basic Information
| ChEMBL ID | CHEMBL5206903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUKQDBVJHBLZJI-RNANNXKZSA-N |
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1795.5
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 7.74 | 7.74 | 18.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 70000.0 | ng.hr.mL-1 | Oryctolagus cuniculus |
| AUC | 53000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 82000.0 | ng.hr.mL-1 | Oryctolagus cuniculus |
| AUC | 76000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16000.0 | ng.hr.mL-1 | Oryctolagus cuniculus |
| AUC | 30000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 14.02 | mL.min-1.kg-1 | Oryctolagus cuniculus |
| CL | 8.217 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.389 | hr | Oryctolagus cuniculus |
| T1/2 | 1.784 | hr | Rattus norvegicus |
| Vd | 1.485 | L.kg-1 | Oryctolagus cuniculus |
| Vd | 0.954 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 18.1 | nM | 7.74 | 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 | 44 |
| 33822606 | 10.1021/acs.jmedchem.0c01935 | No relevant target | 2 |
| 33822606 | 10.1021/acs.jmedchem.0c01935 | Glutamate carboxypeptidase 2 | 1 |
| 33822606 | 10.1021/acs.jmedchem.0c01935 | LNCaP | 1 |
| 33822606 | 10.1021/acs.jmedchem.0c01935 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine