Compound Detail
CHEMBL4514624
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C/C=C/C/C(C)=C\[C@@H]1OC(=O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)/C=C/C[C@H](OC)/C(C)=C/[C@@H](C)C[C@H]2C=C[C@H]1OO2
Basic Information
| ChEMBL ID | CHEMBL4514624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQLLFSOVOHCWRU-SZIPKRNLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
3.24
ALogP
11
HBA
3
HBD
142.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 CHEMBL3901 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | Ki | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 | Ki | = | 1.3 | nM | 8.89 | Inhibition of SERCA2a (unknown origin) | 32030976 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | Ki | = | 18.0 | nM | 7.75 | Inhibition of rabbit skeletal muscle microsomes SERCA1a | 32030976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 1 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 | 1 |
Data from ChEMBL 36 via Core Engine