Compound Detail
CHEMBL4648427
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CC1=C[C@@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@@H](C1)[C@H]23
Basic Information
| ChEMBL ID | CHEMBL4648427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJJWBJFYYRAYKU-JGSKXVKLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
7.10
ALogP
8
HBA
5
HBD
132.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL3585236 | IC50 | 4.74 | 4.74 | 18220.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 4.72 | 4.72 | 18880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 18220.0 | nM | 4.74 | Inhibition of SERCA1 in rat INS-1E cells assessed as reduction in cell viability... | 32435418 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 18880.0 | nM | 4.72 | Inhibition of SERCA1 in NewZealand rabbit skeletal muscle SR vesicles using ATP ... | 32435418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435418 | 10.1021/acsmedchemlett.0c00047 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 9 |
| 32435418 | 10.1021/acsmedchemlett.0c00047 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine