Compound Detail
CHEMBL5436246
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Basic Information
| ChEMBL ID | CHEMBL5436246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEKPQJDPZAKXBX-LJQIRTBHSA-N |
4
Targets
4
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
599.5
MW (Da)
6.10
ALogP
5
HBA
4
HBD
105.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.31
Ki 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| RKO CHEMBL614879 | IC50 | 7.08 | 7.08 | 82.4 | 1 |
| Protein Mdm4 CHEMBL1255126 | Ki | 4.7 | 4.7 | 19988.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18365.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2278.45 | nM | Mus musculus |
| F | 18.5 | % | Mus musculus |
| T1/2 | 7.16 | hr | Mus musculus |
| Tmax | 4.67 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 2.3 | nM | 8.64 | Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expresse... | 38062557 |
| HCT-116 | IC50 | = | 4.9 | nM | 8.31 | Antiproliferative activity against human HCT-116 cells harboring p53 assessed in... | 38062557 |
| RKO | IC50 | = | 82.4 | nM | 7.08 | Antiproliferative activity against human RKO cells harboring p53 assessed inhibi... | 38062557 |
| Protein Mdm4 | Ki | = | 19988.0 | nM | 4.7 | 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 | ADMET | 6 |
| 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