Compound Detail
CHEMBL5561251
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O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2-c2ccccc2)C1)c1c[nH]nn1
Basic Information
| ChEMBL ID | CHEMBL5561251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMSBVXZOWAWWPP-SEWFUGIKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
913.9
MW (Da)
4.18
ALogP
14
HBA
8
HBD
283.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-acetylated-alpha-linked acidic dipeptidase 2 CHEMBL2609 | Kd | 8.19 | 8.19 | 6.4 | 1 |
| Glutamate carboxypeptidase 2 CHEMBL1892 | Kd | 7.64 | 7.64 | 23.0 | 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 | = | 6.4 | nM | 8.19 | Binding affinity to human recombinant GCPIII assessed as dissociation constant b... | 38716576 |
| Glutamate carboxypeptidase 2 | Kd | = | 23.0 | nM | 7.64 | 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