Compound Detail
CHEMBL5441014
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COc1cccc([C@H]2[C@H](C(=O)Nc3ccc(C(=O)O)cc3OC)N[C@@H](CC(C)(C)C)[C@@]23CNc2cc(Cl)ccc23)c1
Basic Information
| ChEMBL ID | CHEMBL5441014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXVNIXFBVHOTNH-PJGOFDOSSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
578.1
MW (Da)
5.92
ALogP
6
HBA
4
HBD
108.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.37
Ki 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.37 | 7.37 | 42.3 | 1 |
| RKO CHEMBL614879 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Protein Mdm4 CHEMBL1255126 | Ki | 5.88 | 5.88 | 1327.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 1.7 | nM | 8.77 | Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expresse... | 38062557 |
| HCT-116 | IC50 | = | 42.3 | nM | 7.37 | Antiproliferative activity against human HCT-116 cells harboring p53 assessed in... | 38062557 |
| RKO | IC50 | = | 440.0 | nM | 6.36 | Antiproliferative activity against human RKO cells harboring p53 assessed inhibi... | 38062557 |
| Protein Mdm4 | Ki | = | 1327.0 | nM | 5.88 | Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction express... | 38062557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38062557 | 10.1021/acs.jmedchem.3c01815 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 38062557 | 10.1021/acs.jmedchem.3c01815 | Protein Mdm4 | 1 |
| 38062557 | 10.1021/acs.jmedchem.3c01815 | HCT-116 | 1 |
| 38062557 | 10.1021/acs.jmedchem.3c01815 | RKO | 1 |
Data from ChEMBL 36 via Core Engine