Compound Detail
CHEMBL5179078
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CO[C@@H]1C[C@@]2(CO2)[C@H](OC(C)=O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
Basic Information
| ChEMBL ID | CHEMBL5179078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQCCSOFKCJTWBG-UEJAYEJASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
3.15
ALogP
9
HBA
1
HBD
121.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK-293T CHEMBL3706568 | IC50 | 10.51 | 10.51 | 0.0 | 1 |
| MES-SA CHEMBL614343 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| MES-SA/Dx5 CHEMBL613827 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK-293T | IC50 | = | 0.031 | nM | 10.51 | Cytotoxicity against HEK293T cells assessed as inhibition in cell growth | 33974423 |
| MES-SA | IC50 | = | 1.76 | nM | 8.75 | Cytotoxicity against human MES-SA cells assessed as inhibition in cell growth | 33974423 |
| MES-SA/Dx5 | IC50 | = | 1.98 | nM | 8.7 | Cytotoxicity against human MES-SA/Dx5 cells assessed as inhibition in cell growt... | 33974423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33974423 | 10.1021/acs.jnatprod.1c00100 | MES-SA/Dx5 | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | MES-SA | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine