Compound Detail
CHEMBL104082
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CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL104082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNZCWVGSRAJBGB-KDJFERLWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
6.64
ALogP
7
HBA
1
HBD
94.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | Ki | 7.74 | 7.74 | 18.2 | 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-1C | Ki | = | 8.69 | nM | 8.06 | Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac m... | 10447952 |
| Unchecked | Ki | = | 8.69 | nM | 8.06 | Binding affinity at VGCC | 23063517 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | Ki | = | 18.2 | nM | 7.74 | Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig card... | 10447952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10447952 | 10.1021/jm980439q | Voltage-dependent L-type calcium channel subunit alpha-1C | 2 |
| 10447952 | 10.1021/jm980439q | ADMET | 2 |
| 23063517 | 10.1016/j.bmc.2012.09.022 | ATP-dependent translocase ABCB1 | 1 |
| 23063517 | 10.1016/j.bmc.2012.09.022 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine