Compound Detail
CHEMBL4457991
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CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@]31CO1)O[C@H]5C
Basic Information
| ChEMBL ID | CHEMBL4457991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQZHWXPIODBFNT-NXWORCLISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
2.68
ALogP
9
HBA
1
HBD
113.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COLO 201 CHEMBL4523567 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO 201 | IC50 | = | 51000.0 | nM | 4.29 | Antiproliferative activity against human COLO201 cells after 24 hrs by WST-1 ass... | 30797671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30797671 | 10.1016/j.bmcl.2019.02.015 | Bipolaris oryzae | 3 |
| 30797671 | 10.1016/j.bmcl.2019.02.015 | COLO 201 | 1 |
Data from ChEMBL 36 via Core Engine