Compound Detail
CHEMBL2051962
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COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N+](C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1.[I-]
Basic Information
| ChEMBL ID | CHEMBL2051962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYMAQWJAVZVYTJ-FYZYNONXSA-N |
| Parent Compound | CHEMBL2078788 |
| Active Moiety | CHEMBL2078788 |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.25
ALogP
7
HBA
1
HBD
107.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.19
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel CHEMBL2095177 | Ki | 6.19 | 5.9333 | 651.0 | 3 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762 | Ki | 6.0 | 6.0 | 999.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.55 | 4.55 | 28100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel | Ki | = | 651.0 | nM | 6.19 | Inhibition of [3H](+)-PN200-110 binding to calcium channels of GH4C1 cells under... | 10956198 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | Ki | = | 999.0 | nM | 6.0 | Inhibition of [3H](+)-PN200-110 binding to calcium channels of rat heart membran... | 10956198 |
| Voltage-gated L-type calcium channel | Ki | = | 1246.0 | nM | 5.9 | Inhibition of [3H](+)-PN200-110 binding to calcium channels of rat cerebral cort... | 10956198 |
| Voltage-gated L-type calcium channel | Ki | = | 1940.0 | nM | 5.71 | Inhibition of [3H](+)-PN200-110 binding to calcium channels of rat GH4C1 cells. | 10956198 |
| Unchecked | IC50 | = | 28100.0 | nM | 4.55 | Compound was tested for its inhibition of Barium currents in GH4C1 cells. | 10956198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956198 | 10.1021/jm000028l | Voltage-gated L-type calcium channel | 6 |
| 10956198 | 10.1021/jm000028l | Voltage-dependent L-type calcium channel subunit alpha-1C | 2 |
| 10956198 | 10.1021/jm000028l | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine