Compound Detail
CHEMBL2332551
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C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H]2N=C(C)O[C@]21C
Basic Information
| ChEMBL ID | CHEMBL2332551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQMJSIKUOUSKGN-HQNXNICLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
675.8
MW (Da)
5.18
ALogP
12
HBA
1
HBD
156.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | Kd | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | Kd | = | 1.7 | nM | 8.77 | Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeleta... | 23574308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23574308 | 10.1021/jm4001083 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 1 |
Data from ChEMBL 36 via Core Engine