Compound Detail
CHEMBL4289689
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CO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C/C=C/C(=O)[C@H](C)[C@H](C)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](OC)[C@H]1C)OC)OC(=O)[C@@H](C)OC)[C@H](C)/C=C/N(C)C=O
Basic Information
| ChEMBL ID | CHEMBL4289689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRUHNRUCRJTARZ-KEERDTRWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
953.1
MW (Da)
7.63
ALogP
17
HBA
1
HBD
225.2
PSA (Ų)
0.10
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3Y1 cell line CHEMBL614741 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3Y1 cell line | IC50 | = | 7.0 | nM | 8.15 | Cytotoxicity against rat 3Y1 cells after 72 hrs by MTT assay | 29613787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29613787 | 10.1021/acs.jnatprod.8b00101 | 3Y1 cell line | 2 |
Data from ChEMBL 36 via Core Engine