Compound Detail
CHEMBL2089209
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Basic Information
| ChEMBL ID | CHEMBL2089209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXPKFVPMLRMAMU-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.9
MW (Da)
5.47
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.71
Ki 1 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| SAOS-2 CHEMBL614894 | IC50 | 4.49 | 4.49 | 32100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 1050.0 | nM | 5.98 | Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 ... | 22940704 |
| A549 | IC50 | = | 19400.0 | nM | 4.71 | Antiproliferative activity against human A549 cells expressing wild type p53 aft... | 22940704 |
| NCI-H1299 | IC50 | = | 25000.0 | nM | 4.6 | Antiproliferative activity against human p53-deficient NCI-H1299 cells after 72 ... | 22940704 |
| U2OS | IC50 | = | 28000.0 | nM | 4.55 | Antiproliferative activity against human U2OS cells expressing wild type p53 aft... | 22940704 |
| SAOS-2 | IC50 | = | 32100.0 | nM | 4.49 | Antiproliferative activity against human p53-deficient Saos2 cells after 72 hrs ... | 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 |
Data from ChEMBL 36 via Core Engine