Compound Detail
CHEMBL4531610
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COc1nc(C/C=C(\C)C/C=C/C(C)=C/[C@@H](C)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/CO)c(C)c(O)c1OC
Basic Information
| ChEMBL ID | CHEMBL4531610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOBVAHNFGGLUQM-AQBYBXRISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
755.9
MW (Da)
0.08
ALogP
16
HBA
9
HBD
250.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ACHN CHEMBL614519 | IC50 | 4.64 | 4.44 | 23000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ACHN | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human ACHN cells assessed as reduction in cell viability me... | 31298537 |
| ACHN | IC50 | = | 58000.0 | nM | 4.24 | Cytotoxicity against human ACHN cells harboring shPRDX1 gene assessed as reducti... | 31298537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31298537 | 10.1021/acs.jmedchem.9b00598 | ACHN | 2 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | OS-RC-2 | 1 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | HK-2 | 1 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | 786-0 | 1 |
Data from ChEMBL 36 via Core Engine