Compound Detail
CHEMBL5532072
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O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCC[C@H](NC(=O)[C@@H]3C[C@@H](Cc4c[nH]nn4)CN3C(=O)c3cnoc3C3CC3)C(=O)O)cc21
Basic Information
| ChEMBL ID | CHEMBL5532072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWQHRYDNZULRDN-QAADHGQJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
848.9
MW (Da)
4.45
ALogP
13
HBA
7
HBD
254.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-acetylated-alpha-linked acidic dipeptidase 2 CHEMBL2609 | Kd | 6.97 | 6.97 | 106.0 | 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 | = | 106.0 | nM | 6.97 | Binding affinity to human recombinant GCPIII assessed as dissociation constant b... | 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