Compound Detail
CHEMBL598603
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COc1ccc(C(c2ccc(OC)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL598603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBDZLOJIUYHCHO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
6.16
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-type calcium channel alpha-1b/alpha2delta-1/beta-1b CHEMBL4106160 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL5107 | IC50 | 6.6 | 6.52 | 249.0 | 2 |
| Voltage-dependent T-type calcium channel subunit alpha-1G CHEMBL4641 | IC50 | 6.13 | 6.13 | 745.0 | 1 |
| Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b CHEMBL3988638 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20117000 | 10.1016/j.bmcl.2010.01.008 | Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b | 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