Compound Detail
CHEMBL191633
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CCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCC(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL191633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBLSMXDPUDCTJW-LSSXTPTNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
708.8
MW (Da)
4.80
ALogP
12
HBA
3
HBD
200.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL3136 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 2.08 | nM | 8.68 | Inhibitory activity against sarco- endoplasmic reticulum calcium-ATPase | 15828839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828839 | 10.1021/jm049319a | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 3 |
Data from ChEMBL 36 via Core Engine