Compound Detail
CHEMBL290566
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL290566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLXHTKDQWXVZLP-LRMJVJFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
886.0
MW (Da)
4.02
ALogP
15
HBA
5
HBD
233.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 10.87 | 10.87 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 0.01349 | nM | 10.87 | Cytotoxicity against human HT-29 cells | 20116905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80507-2 | A549 | 1 |
| - | 10.1016/S0960-894X(01)80507-2 | HT-29 | 1 |
| - | 10.1016/S0960-894X(01)80507-2 | B16-F10 | 1 |
| - | 10.1016/S0960-894X(01)80507-2 | P388 | 1 |
| 20116905 | 10.1016/j.ejmech.2009.12.054 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine