Compound Detail
CHEMBL4534285
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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]2OC(=O)[C@@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL4534285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXFPJGBNCFXKPI-IEHLVASASA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
650.8
MW (Da)
3.93
ALogP
12
HBA
2
HBD
172.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.68
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 CHEMBL2401 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 CHEMBL3901 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | Ki | = | 11.0 | nM | 7.96 | Inhibition of rabbit skeletal muscle microsomes SERCA1a | 32030976 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of rabbit SERCA1b expressed in COS7 cells microsomal membranes preinc... | 32030976 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human SERCA2b expressed in COS7 cells microsomal membranes preincu... | 32030976 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human SERCA3a expressed in COS7 cells microsomal membranes preincu... | 32030976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 2 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 | 1 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 | 1 |
Data from ChEMBL 36 via Core Engine