Compound Detail
CHEMBL451813
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COC(OC)C1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1
Basic Information
| ChEMBL ID | CHEMBL451813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXRKZDOXDFFVIL-DHZHZOJOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.9
MW (Da)
4.52
ALogP
6
HBA
2
HBD
94.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel CHEMBL2095177 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of voltage-dependent L-type calcium channel in rat thoracic aorta rin... | 18684623 |
| Unchecked | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of voltage-dependent N-type calcium channel in human IMR32 cells asse... | 18684623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18684623 | 10.1016/j.bmcl.2008.07.096 | Unchecked | 1 |
| 18684623 | 10.1016/j.bmcl.2008.07.096 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine