Compound Detail
CHEMBL1097464
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COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1097464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCGGXPVGFLYDKY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.4
MW (Da)
3.56
ALogP
11
HBA
1
HBD
194.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL2830 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1D | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibiti... | 20382537 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 55.0 | nM | 7.26 | Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhib... | 20382537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20382537 | 10.1016/j.bmc.2010.03.038 | Unchecked | 1 |
| 20382537 | 10.1016/j.bmc.2010.03.038 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 20382537 | 10.1016/j.bmc.2010.03.038 | Voltage-dependent L-type calcium channel subunit alpha-1D | 1 |
Data from ChEMBL 36 via Core Engine