Compound Detail
CHEMBL4522174
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CO[C@H]1[C@H](O[C@H]2/C=C\C=C\c3coc(n3)[C@H](C)[C@H](OC)C[C@@H](O)/C=C/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)C[C@@H](C)O)OC(=O)/C=C\C=C\C=C/C(C)=C/[C@H]2C)O[C@H](C)[C@@H](O)[C@@H]1OC
Basic Information
| ChEMBL ID | CHEMBL4522174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVMUGRSUGHRYEC-GUZWRBQESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
866.1
MW (Da)
6.88
ALogP
13
HBA
4
HBD
179.4
PSA (Ų)
0.19
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 8.53 | 8.015 | 3.0 | 2 |
| Actin, alpha skeletal muscle CHEMBL4523260 | IC50 | 4.82 | 4.82 | 15210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 2.98 | nM | 8.53 | Antiproliferative activity against human HUVEC measured after 72 hrs | 31260301 |
| HUVEC | IC50 | = | 31.68 | nM | 7.5 | Inhibition of cell migration in human HUVEC cells assessed as decrease in cell v... | 31260301 |
| Actin, alpha skeletal muscle | IC50 | = | 15210.0 | nM | 4.82 | Inhibition of rabbit skeletal muscle alpha-actin polymerization measured after 2... | 31260301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31260301 | 10.1021/acs.jnatprod.9b00335 | Actin, alpha skeletal muscle | 12 |
| 31260301 | 10.1021/acs.jnatprod.9b00335 | HUVEC | 4 |
Data from ChEMBL 36 via Core Engine