Compound Detail
CHEMBL419742
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Basic Information
| ChEMBL ID | CHEMBL419742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPQVVEFXDFZVJS-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.9
MW (Da)
5.54
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.8
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.585 | nM | 8.8 | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells usin... | 12372532 |
| Substance-P receptor | Ki | = | 1.585 | nM | 8.8 | Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells | 12565946 |
| Sodium-dependent serotonin transporter | IC50 | = | 251.19 | nM | 6.6 | Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]... | 12372532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565946 | 10.1016/s0960-894x(02)00956-3 | Substance-P receptor | 1 |
| 12372532 | 10.1016/s0960-894x(02)00563-2 | Substance-P receptor | 1 |
| 12372532 | 10.1016/s0960-894x(02)00563-2 | Sodium-dependent serotonin transporter | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine