Compound Detail
CHEMBL4099056
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CO[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1OC
Basic Information
| ChEMBL ID | CHEMBL4099056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPMCFEFLJDDPET-PFBDWFJTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
620.7
MW (Da)
2.63
ALogP
11
HBA
2
HBD
147.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 470.0 | nM | 6.33 | Cytotoxicity against human HT-29 cells incubated for 72 hrs by SRB assay | 27983842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27983842 | 10.1021/acs.jnatprod.6b00924 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine