Compound Detail
CHEMBL399894
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
COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL399894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SREUSBYRKOPNJK-AJPRWBMOSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
606.6
MW (Da)
0.84
ALogP
13
HBA
3
HBD
192.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.3 | 6.015 | 50.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by W... | 33289552 |
| MCF7 | IC50 | = | 63.0 | nM | 7.2 | Cytotoxicity against human MCF-7 cells incubated for 72 hrs by MTT assay | 33289552 |
| MDA-MB-231 | IC50 | = | 88.0 | nM | 7.06 | Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by MTT assay | 33289552 |
| HCT-116 | IC50 | = | 18700.0 | nM | 4.73 | Cytotoxicity against human HCT-116 cells measured after 72 hrs by WST-1 assay | 38142509 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33289552 | 10.1021/acs.jmedchem.0c01449 | HCT-116 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MCF7 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MDA-MB-231 | 1 |
| 38142509 | 10.1016/j.ejmech.2023.116040 | HCT-116 | 1 |
| 38142509 | 10.1016/j.ejmech.2023.116040 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine