Compound Detail
CHEMBL104455
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL104455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSQGMIGDWUEHHS-AZPGRJICSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
6.12
ALogP
7
HBA
1
HBD
94.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.67
IC50 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762 | Ki | 8.67 | 8.67 | 2.2 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.33 | 6.33 | 470.0 | 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-1C | Ki | = | 2.16 | nM | 8.67 | Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac m... | 10447952 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | Ki | = | 4.11 | nM | 8.39 | Displacement of [3H](+)-PN200-110 binding to calcium channels in guinea pig card... | 10447952 |
| Unchecked | Ki | = | 4.1 | nM | 8.39 | Binding affinity at VGCC | 23063517 |
| Unchecked | IC50 | = | 470.0 | nM | 6.33 | Inhibition of L-type calcium channel subunits alpha1C, beta1b, and alpha2-delta ... | 12502362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502362 | 10.1021/jm020354w | Unchecked | 3 |
| 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 | Unchecked | 2 |
| 23063517 | 10.1016/j.bmc.2012.09.022 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine