Compound Detail
CHEMBL286044
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]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL286044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEIRDSPEIJXRGX-DKQTWGCLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
841.8
MW (Da)
3.02
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.7
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 0.2 | nM | 9.7 | Cytotoxicity was evaluated against A549 non-small cell lung carcinoma human canc... | - |
| A121 | IC50 | = | 0.3 | nM | 9.52 | Cytotoxicity was evaluated against A121 ovarian carcinoma human cancer cell line | - |
| HT-29 | IC50 | = | 0.4 | nM | 9.4 | Cytotoxicity was evaluated against HT-29 colon carcinoma human cancer cell line | - |
| MCF7 | IC50 | = | 0.6 | nM | 9.22 | Cytotoxicity was evaluated against MCF-7 mammary carcinoma human breast cancer c... | - |
| MCF7R | IC50 | = | 156.0 | nM | 6.81 | Cytotoxicity was evaluated against MCF7-R (mammary carcinoma 180-fold resistant ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00595-1 | A121 | 1 |
| - | 10.1016/S0960-894X(96)00595-1 | A549 | 1 |
| - | 10.1016/S0960-894X(96)00595-1 | HT-29 | 1 |
| - | 10.1016/S0960-894X(96)00595-1 | MCF7 | 1 |
| - | 10.1016/S0960-894X(96)00595-1 | MCF7R | 1 |
Data from ChEMBL 36 via Core Engine