Compound Detail
CHEMBL5421232
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COc1cc(C(=O)O)ccc1NC(=O)[C@H]1[C@H](c2cccc(F)c2F)[C@]2(CNc3cc(Cl)ccc32)[C@H](CC(C)(C)C)N1C
Basic Information
| ChEMBL ID | CHEMBL5421232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITYKWNHAABEFLF-ULWUHOHFSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
598.1
MW (Da)
6.53
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.86
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.86 | 6.86 | 138.0 | 1 |
| Protein Mdm4 CHEMBL1255126 | Ki | 6.1 | 6.1 | 802.0 | 1 |
| RKO CHEMBL614879 | IC50 | 6.0 | 6.0 | 1007.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 2.0 | nM | 8.7 | Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expresse... | 38062557 |
| HCT-116 | IC50 | = | 138.0 | nM | 6.86 | Antiproliferative activity against human HCT-116 cells harboring p53 assessed in... | 38062557 |
| Protein Mdm4 | Ki | = | 802.0 | nM | 6.1 | Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction express... | 38062557 |
| RKO | IC50 | = | 1007.0 | nM | 6.0 | Antiproliferative activity against human RKO cells harboring p53 assessed inhibi... | 38062557 |
| U2OS | IC50 | = | 1580.0 | nM | 5.8 | Antiproliferative activity against human U2OS cells harboring p53 assessed inhib... | 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 |
| 38062557 | 10.1021/acs.jmedchem.3c01815 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine