Compound Detail
CHEMBL1253594
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CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)c1ccccc1-c1ccccc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL1253594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBBVPEDTDGPJPH-DDFXXJDFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
748.9
MW (Da)
5.94
ALogP
12
HBA
2
HBD
172.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration a... | 20615710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20615710 | 10.1016/j.bmc.2010.06.032 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 1 |
Data from ChEMBL 36 via Core Engine