Compound Detail
CHEMBL3108937
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CCCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
Basic Information
| ChEMBL ID | CHEMBL3108937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXEQLPNSWGPKSP-JQKKSWGYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
4.28
ALogP
7
HBA
1
HBD
98.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 5.5 | 5.5 | 3200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 690.0 | nM | 6.16 | Cytotoxicity against human JeKo1 cells after 72 hrs by CellTiter-Glo assay | 24325474 |
| PC-3 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human PC3 cells after 72 hrs by CellTiter-Glo assay | 24325474 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 3200.0 | nM | 5.5 | Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture ... | - |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 3200.0 | nM | 5.5 | Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell cult... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24325474 | 10.1021/jm401370h | PC-3 | 1 |
| 24325474 | 10.1021/jm401370h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine