Compound Detail
CHEMBL4087564
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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)C(C)c3ccc(CC(C)C)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4087564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUPJGLIXVQPPPT-UBUFRXMASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
5.96
ALogP
9
HBA
0
HBD
98.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L02 CHEMBL4296457 | IC50 | 5.13 | 5.13 | 7385.0 | 1 |
| Bel7402/5-FU CHEMBL4483230 | IC50 | 4.99 | 4.99 | 10279.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 4.72 | 4.72 | 18882.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L02 | IC50 | = | 7385.0 | nM | 5.13 | Antiproliferative activity against human LO2 cells after 72 hrs by CCK-8 assay | 28301815 |
| Bel7402/5-FU | IC50 | = | 10279.0 | nM | 4.99 | Antiproliferative activity against human Bel7402/5-FU cells after 72 hrs by CCK-... | 28301815 |
| Bel-7402 | IC50 | = | 18882.0 | nM | 4.72 | Antiproliferative activity against human Bel7402 cells after 72 hrs by CCK-8 ass... | 28301815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28301815 | 10.1016/j.ejmech.2017.03.011 | Bel7402/5-FU | 31 |
| 28301815 | 10.1016/j.ejmech.2017.03.011 | Bel-7402 | 1 |
| 28301815 | 10.1016/j.ejmech.2017.03.011 | Unchecked | 1 |
| 28301815 | 10.1016/j.ejmech.2017.03.011 | L02 | 1 |
| 28301815 | 10.1016/j.ejmech.2017.03.011 | Mitogen-activated protein kinase; ERK1/ERK2 | 1 |
| 28301815 | 10.1016/j.ejmech.2017.03.011 | Signal transducer and activator of transcription 3 | 1 |
| 28301815 | 10.1016/j.ejmech.2017.03.011 | RAC-alpha serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine