Compound Detail
CHEMBL4226674
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CN(C)CCCOc1ccc(CN(C)c2nc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3s2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4226674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUYPNSGJENHGKL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301643 |
| Active Moiety | CHEMBL4301643 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
7.07
ALogP
6
HBA
0
HBD
37.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL4478 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
| Voltage-dependent T-type calcium channel subunit alpha-1H CHEMBL1859 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced ... | 29622412 |
| Voltage-dependent T-type calcium channel subunit alpha-1H | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of recombinant human Cav3.2-alpha1 expressed in HEK293T cells assesse... | 29622412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29622412 | 10.1016/j.bmc.2018.03.031 | Voltage-dependent N-type calcium channel subunit alpha-1B | 1 |
| 29622412 | 10.1016/j.bmc.2018.03.031 | Voltage-dependent T-type calcium channel subunit alpha-1H | 1 |
Data from ChEMBL 36 via Core Engine