Compound Detail
CHEMBL3946261
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Cl.O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3946261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZINWUALFFCGMT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL596946 |
| Active Moiety | CHEMBL596946 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
495.1
MW (Da)
6.80
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b CHEMBL3988639 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b CHEMBL3988640 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b | IC50 | = | 160.0 | nM | 6.8 | Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel e... | - |
| Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b | IC50 | = | 4500.0 | nM | 5.35 | Antagonist activity at alpha1A/alpha2delta/beta1b P/Q-type calcium channel (unkn... | - |
Data from ChEMBL 36 via Core Engine