Compound Detail
CHEMBL4203169
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
COC1=C(OC)[C@]23C(=CC1=O)[C@H](O)[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13
Basic Information
| ChEMBL ID | CHEMBL4203169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWGSZERCBAQJMA-VIPKRLJUSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
2.54
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.99
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 10200.0 | nM | 4.99 | Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay | 29501940 |
| A549 | IC50 | = | 12670.0 | nM | 4.9 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 29501940 |
| HeLa | IC50 | = | 23860.0 | nM | 4.62 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 29501940 |
| MCF7 | IC50 | = | 25220.0 | nM | 4.6 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 29501940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29501940 | 10.1016/j.ejmech.2018.02.066 | Unchecked | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | HEK293 | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | DU-145 | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | MCF7 | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | A549 | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine