Compound Detail
CHEMBL4587720
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C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(\C)[C@@H](OC)[C@@H](O)C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
Basic Information
| ChEMBL ID | CHEMBL4587720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAUYSJLPBAMNGX-FKMATGDQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
625.8
MW (Da)
2.10
ALogP
12
HBA
6
HBD
180.4
PSA (Ų)
0.16
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ACHN CHEMBL614519 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ACHN | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human ACHN cells assessed as reduction in cell viability me... | 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