Compound Detail
CHEMBL3586100
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C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3586100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYWSCMDFVARMPN-FJEKRRBQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
781.0
MW (Da)
1.78
ALogP
13
HBA
8
HBD
208.0
PSA (Ų)
0.14
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | Kd | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | Kd | = | 50000.0 | nM | 4.3 | Binding affinity to rabbit hind leg muscle SERCA1a by pyruvate kinase and lactat... | 25993619 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25993619 | 10.1021/acs.jnatprod.5b00062 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 1 |
Data from ChEMBL 36 via Core Engine