Compound Detail
CHEMBL443118
IPOMOEASSIN E Enter ChEMBL ID:
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C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCC[C@H](OC(C)=O)C(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](O)[C@@H]3O
Basic Information
| ChEMBL ID | CHEMBL443118 |
| Name | IPOMOEASSIN E |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGJXOLWJZBARNR-WWEQIFPCSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
818.9
MW (Da)
3.40
ALogP
16
HBA
3
HBD
219.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 6.79 | 6.79 | 163.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.41 | 6.41 | 393.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.01 | 6.01 | 967.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.79 | 5.79 | 1633.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.48 | 5.48 | 3300.0 | 2 |
| HeLa CHEMBL399 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 163.0 | nM | 6.79 | Cytotoxicity against human U937 cells after 72 hrs | 29291442 |
| HT-29 | IC50 | = | 393.0 | nM | 6.41 | Cytotoxicity against human HT-29 cells after 72 hrs | 29291442 |
| Unchecked | IC50 | = | 967.0 | nM | 6.01 | Cytotoxicity against human H522-T1 cells after 72 hrs | 29291442 |
| MDA-MB-435 | IC50 | = | 1633.0 | nM | 5.79 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs | 29291442 |
| A2780 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human A2780 cells | 15844934 |
| A2780 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human A2780 cells after 72 hrs | 29291442 |
| HeLa | IC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against human HeLa cells after 72 hrs | 29291442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15844934 | 10.1021/np049629w | A2780 | 1 |
| 29291442 | 10.1016/j.ejmech.2017.11.022 | MDA-MB-435 | 1 |
| 29291442 | 10.1016/j.ejmech.2017.11.022 | HeLa | 1 |
| 29291442 | 10.1016/j.ejmech.2017.11.022 | L929 | 1 |
| 29291442 | 10.1016/j.ejmech.2017.11.022 | A2780 | 1 |
| 29291442 | 10.1016/j.ejmech.2017.11.022 | U-937 | 1 |
| 29291442 | 10.1016/j.ejmech.2017.11.022 | HT-29 | 1 |
| 29291442 | 10.1016/j.ejmech.2017.11.022 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine