Compound Detail
CHEMBL2089203
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COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(C(F)(F)F)cc2NC(=S)C1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2089203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBEGAMLYWGDXDB-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
553.4
MW (Da)
6.86
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.25
Ki 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 7.04 | 7.04 | 91.0 | 2 |
| U2OS CHEMBL615023 | IC50 | 5.25 | 5.25 | 5690.0 | 1 |
| SAOS-2 CHEMBL614894 | IC50 | 5.17 | 5.17 | 6780.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 91.0 | nM | 7.04 | Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 ... | 22940704 |
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 91.0 | nM | 7.04 | Inhibition of p53 protein binding to MDM2 (unknown origin) | 31100649 |
| U2OS | IC50 | = | 5690.0 | nM | 5.25 | Antiproliferative activity against human U2OS cells expressing wild type p53 aft... | 22940704 |
| SAOS-2 | IC50 | = | 6780.0 | nM | 5.17 | Antiproliferative activity against human p53-deficient Saos2 cells after 72 hrs ... | 22940704 |
| NCI-H1299 | IC50 | = | 11100.0 | nM | 4.96 | Antiproliferative activity against human p53-deficient NCI-H1299 cells after 72 ... | 22940704 |
| A549 | IC50 | = | 26900.0 | nM | 4.57 | Antiproliferative activity against human A549 cells expressing wild type p53 aft... | 22940704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22940704 | 10.1016/j.ejmech.2012.08.003 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 22940704 | 10.1016/j.ejmech.2012.08.003 | SAOS-2 | 1 |
| 22940704 | 10.1016/j.ejmech.2012.08.003 | U2OS | 1 |
| 22940704 | 10.1016/j.ejmech.2012.08.003 | A549 | 1 |
| 22940704 | 10.1016/j.ejmech.2012.08.003 | NCI-H1299 | 1 |
| 31100649 | 10.1016/j.ejmech.2019.05.018 | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine