Compound Detail
CHEMBL5557217
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COC(=O)[C@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1
Basic Information
| ChEMBL ID | CHEMBL5557217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHAZITYYCGMBQX-LZOPWLNASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
891.9
MW (Da)
3.48
ALogP
15
HBA
7
HBD
272.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-acetylated-alpha-linked acidic dipeptidase 2 CHEMBL2609 | Kd | 7.92 | 7.92 | 12.0 | 1 |
| Glutamate carboxypeptidase 2 CHEMBL1892 | Kd | 6.48 | 6.48 | 332.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-acetylated-alpha-linked acidic dipeptidase 2 | Kd | = | 12.0 | nM | 7.92 | Binding affinity to human recombinant GCPIII assessed as dissociation constant b... | 38716576 |
| Glutamate carboxypeptidase 2 | Kd | = | 332.0 | nM | 6.48 | Binding affinity to human recombinant PSMA assessed as dissociation constant by ... | 38716576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38716576 | 10.1021/acs.jmedchem.4c00332 | N-acetylated-alpha-linked acidic dipeptidase 2 | 1 |
| 38716576 | 10.1021/acs.jmedchem.4c00332 | Glutamate carboxypeptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine