Compound Detail
CHEMBL468766
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C/C(O)=C1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL468766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNZIQHGDUXRUJS-PTNHGACKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
2.83
ALogP
3
HBA
2
HBD
73.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 CHEMBL2401 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 CHEMBL3901 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of rabbit SERCA1b expressed in COS7 cells microsomal membranes preinc... | 32030976 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human SERCA2b expressed in COS7 cells microsomal membranes preincu... | 32030976 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 | IC50 | = | 90.0 | nM | 7.05 | 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 | 1 |
| 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 |
| 36268672 | 10.1021/acs.jnatprod.2c00445 | Escherichia coli | 1 |
| 36268672 | 10.1021/acs.jnatprod.2c00445 | Bacillus subtilis | 1 |
Data from ChEMBL 36 via Core Engine