Compound Detail
CHEMBL257156
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COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL257156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONUWCFFFUATGDI-YPSJUKSRSA-N |
| Parent Compound | CHEMBL1182632 |
| Active Moiety | CHEMBL1182632 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.65
ALogP
6
HBA
0
HBD
43.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.58
Ki 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.65 | 6.65 | 223.0 | 1 |
| Small conductance calcium-activated potassium channel protein 2 CHEMBL4469 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Small conductance calcium-activated potassium channel protein 3 CHEMBL3381 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Small conductance calcium-activated potassium channel protein 1 CHEMBL2369 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 223.0 | nM | 6.65 | Inhibition of apamin-sensitive SK channel | 18436444 |
| Small conductance calcium-activated potassium channel protein 2 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of SK2 expressed in CHO FlipIn cells by whole cell patch-clamp assay | 18436444 |
| Small conductance calcium-activated potassium channel protein 3 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of SK3 expressed in CHO FlipIn cells by whole cell patch-clamp assay | 18436444 |
| Small conductance calcium-activated potassium channel protein 1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of SK1 expressed in CHO FlipIn cells by whole cell patch-clamp assay | 18436444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18436444 | 10.1016/j.bmcl.2008.03.069 | Unchecked | 4 |
| 18436444 | 10.1016/j.bmcl.2008.03.069 | No relevant target | 2 |
| 18436444 | 10.1016/j.bmcl.2008.03.069 | Small conductance calcium-activated potassium channel protein 1 | 1 |
| 18436444 | 10.1016/j.bmcl.2008.03.069 | Small conductance calcium-activated potassium channel protein 2 | 1 |
| 18436444 | 10.1016/j.bmcl.2008.03.069 | Small conductance calcium-activated potassium channel protein 3 | 1 |
| 18436444 | 10.1016/j.bmcl.2008.03.069 | 5-hydroxytryptamine receptor 1A | 1 |
| 18436444 | 10.1016/j.bmcl.2008.03.069 | Histamine H3 receptor | 1 |
| 18436444 | 10.1016/j.bmcl.2008.03.069 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine