Compound Detail
CHEMBL4173326
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CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL4173326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJFHZVPRFLHEBR-KETROQBRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
5.45
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL3585236 | IC50 | 4.54 | 4.54 | 28650.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 4.53 | 4.53 | 29430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 1260.0 | nM | 5.9 | Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Es... | 29291443 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 28650.0 | nM | 4.54 | Inhibition of SERCA1 in rat INS-1E cells assessed as reduction in cell viability... | 32435418 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 29430.0 | nM | 4.53 | Inhibition of SERCA1 in NewZealand rabbit skeletal muscle SR vesicles using ATP ... | 32435418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435418 | 10.1021/acsmedchemlett.0c00047 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 9 |
| 29291443 | 10.1016/j.ejmech.2017.12.057 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine