Compound Detail
CHEMBL597788
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O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL597788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDFLEUYRGZPZQD-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
7.16
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL5107 | IC50 | 6.98 | 6.84 | 105.0 | 2 |
| N-type calcium channel alpha-1b/alpha2delta-1/beta-1b CHEMBL4106160 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b CHEMBL3988638 | IC50 | 5.75 | 5.465 | 1800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 762.27 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2468.66 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 518.0 | nM | Rattus norvegicus |
| Cmax | 2540.0 | nM | Rattus norvegicus |
| F | 65.0 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| Tmax | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20117000 | 10.1016/j.bmcl.2010.01.008 | Rattus norvegicus | 10 |
| 20117000 | 10.1016/j.bmcl.2010.01.008 | Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b | 2 |
| 20117000 | 10.1016/j.bmcl.2010.01.008 | No relevant target | 1 |
| 20117000 | 10.1016/j.bmcl.2010.01.008 | N-type calcium channel alpha-1b/alpha2delta-1/beta-1b | 1 |
Data from ChEMBL 36 via Core Engine