Compound Detail
CHEMBL1086621
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COc1cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1086621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVRUBEUPMQSJRW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
4
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
6.14
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 CHEMBL3885653 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 725.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 975.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 753.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1021.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 35.18 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 835.96 | nM | Rattus norvegicus |
| Cmax | 313.03 | nM | Rattus norvegicus |
| F | 21.0 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
| Tmax | 1.0 | ng.hr/ml | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 | IC50 | = | 110.0 | nM | 6.96 | Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity... | 19815411 |
| Unchecked | IC50 | = | 2840.0 | nM | 5.55 | Blocking of rat Voltage-dependent L-type calcium channel alpha1c/alpha2delta-1/b... | 19815411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19815411 | 10.1016/j.bmcl.2009.09.008 | Rattus norvegicus | 14 |
| 19815411 | 10.1016/j.bmcl.2009.09.008 | Unchecked | 2 |
| 19815411 | 10.1016/j.bmcl.2009.09.008 | Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 | 1 |
| 19815411 | 10.1016/j.bmcl.2009.09.008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine