Compound Detail
CHEMBL598806
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O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL598806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POPQMMOUZVBXFY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
7.45
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 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-type calcium channel alpha-1b/alpha2delta-1/beta-1b CHEMBL4106160 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL5107 | IC50 | 6.77 | 6.705 | 170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-type calcium channel alpha-1b/alpha2delta-1/beta-1b | IC50 | = | 170.0 | nM | 6.77 | Inhibition of N type calcium channel alpha-1b/alpha-2-delta-1/beta-1b expressed ... | 20117000 |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 170.0 | nM | 6.77 | Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells... | - |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 230.0 | nM | 6.64 | Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 ce... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20117000 | 10.1016/j.bmcl.2010.01.008 | N-type calcium channel alpha-1b/alpha2delta-1/beta-1b | 1 |
| 20117000 | 10.1016/j.bmcl.2010.01.008 | Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b | 1 |
Data from ChEMBL 36 via Core Engine