Compound Detail
CHEMBL5179430
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COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5179430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIDBCPSKJGZVAJ-GXFZAZKKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
728.1
MW (Da)
8.11
ALogP
6
HBA
4
HBD
112.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.36
Ki 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.36 | 7.36 | 43.3 | 1 |
| RKO CHEMBL614879 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.28 | 6.28 | 526.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 1.8 | nM | 8.74 | Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown... | 35420431 |
| HCT-116 | IC50 | = | 43.3 | nM | 7.36 | Cytotoxicity against human HCT-116 cells expressing wild type p53 and MDM2 asses... | 35420431 |
| RKO | IC50 | = | 440.0 | nM | 6.36 | Cytotoxicity against human RKO cells expressing wild type p53 assessed as cell g... | 35420431 |
| Unchecked | Ki | = | 526.5 | nM | 6.28 | 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 | HCT-116 | 1 |
| 35420431 | 10.1021/acs.jmedchem.2c00095 | Unchecked | 1 |
| 35420431 | 10.1021/acs.jmedchem.2c00095 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 35420431 | 10.1021/acs.jmedchem.2c00095 | RKO | 1 |
Data from ChEMBL 36 via Core Engine