Compound Detail
CHEMBL319118
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Basic Information
| ChEMBL ID | CHEMBL319118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIWFCOIGUNPHPM-HKUYNNGSSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
4.18
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.85
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.85 | 9.705 | 0.1 | 4 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.14 | nM | 9.85 | Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed... | 9804700 |
| Substance-P receptor | IC50 | = | 0.14 | nM | 9.85 | Displacement of [125I]-labeled substance P from cloned human NK1 receptor expres... | 16307878 |
| Substance-P receptor | IC50 | = | 0.19 | nM | 9.72 | Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance ... | 9871670 |
| Substance-P receptor | IC50 | = | 0.4 | nM | 9.4 | Displacement of [3H]spiperone from NK1 receptor in human IM9 cells | 18640044 |
| Cytochrome P450 2D6 | Ki | = | 20.0 | nM | 7.7 | Binding affinity to human CYP2D6 using bufuralol as substrate | 18640044 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1800.0 | nM | 5.75 | Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed... | 16307878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871670 | 10.1016/s0960-894x(98)00012-2 | Cavia porcellus | 5 |
| 9804700 | 10.1021/jm980299k | Gerbillinae | 3 |
| 9804700 | 10.1021/jm980299k | Cavia porcellus | 2 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Cytochrome P450 2D6 | 2 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Mustela putorius furo | 2 |
| 11504828 | - | ATP-dependent translocase ABCB1 | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 9804700 | 10.1021/jm980299k | Substance-P receptor | 1 |
| 9871670 | 10.1016/s0960-894x(98)00012-2 | Substance-P receptor | 1 |
| 16307878 | 10.1016/j.bmcl.2005.11.026 | Substance-P receptor | 1 |
| 16307878 | 10.1016/j.bmcl.2005.11.026 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Substance-P receptor | 1 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Gerbillinae | 1 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Liver microsomes | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine