Compound Detail
CHEMBL3978555
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CCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3978555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKZWTCQQRNGVOY-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
6.07
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b CHEMBL3988639 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL5107 | IC50 | 6.92 | 6.86 | 120.0 | 2 |
| Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b CHEMBL3988640 | IC50 | 5.3 | 5.3 | 5028.0 | 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 | = | 73.0 | nM | 7.14 | Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel e... | - |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 120.0 | nM | 6.92 | Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells... | - |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 160.0 | nM | 6.8 | Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 ce... | - |
| Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b | IC50 | = | 5028.0 | nM | 5.3 | Antagonist activity at alpha1A/alpha2delta/beta1b P/Q-type calcium channel (unkn... | - |
Data from ChEMBL 36 via Core Engine