Compound Detail
CHEMBL1096940
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COc1cc(O)c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1C/C=C(\C)CCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL1096940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZVSHXUUSIQWSO-CECMFTGFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
5.75
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 4.45 | 4.45 | 35620.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL3585236 | IC50 | 4.19 | 4.19 | 64820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 35620.0 | nM | 4.45 | Inhibition of SERCA1 in NewZealand rabbit skeletal muscle SR vesicles using ATP ... | 32435418 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 64820.0 | nM | 4.19 | Inhibition of SERCA1 in rat INS-1E cells assessed as reduction in cell viability... | 32435418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435418 | 10.1021/acsmedchemlett.0c00047 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 9 |
| 20192247 | 10.1021/np900681y | MCF7 | 1 |
| 20192247 | 10.1021/np900681y | CCRF-CEM | 1 |
| 20192247 | 10.1021/np900681y | RPMI-8226 | 1 |
| 20192247 | 10.1021/np900681y | U-266 | 1 |
| 20192247 | 10.1021/np900681y | HeLa | 1 |
| 20192247 | 10.1021/np900681y | BJ | 1 |
| 20192247 | 10.1021/np900681y | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine