Compound Detail
CHEMBL5181817
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COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNC(=O)C(=O)O)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Basic Information
| ChEMBL ID | CHEMBL5181817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTXBNAPVSVQXDD-OJABCDTNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
692.5
MW (Da)
5.62
ALogP
6
HBA
5
HBD
154.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.27 | 5.27 | 5373.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 4.1 | nM | 8.39 | Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown... | 35420431 |
| Unchecked | Ki | = | 5373.0 | nM | 5.27 | Displacement of 5-FAM labeled PDI peptide from MDM4 C17S mutant (14 to 111 resid... | 35420431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35420431 | 10.1021/acs.jmedchem.2c00095 | Unchecked | 1 |
| 35420431 | 10.1021/acs.jmedchem.2c00095 | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine