Compound Detail
CHEMBL320544
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Basic Information
| ChEMBL ID | CHEMBL320544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSEPNMHZPYCNIX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.4
MW (Da)
4.90
ALogP
4
HBA
1
HBD
33.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 50.12 | nM | 7.3 | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells usin... | 12372532 |
| Substance-P receptor | Ki | = | 50.12 | nM | 7.3 | Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells | 12565946 |
| Sodium-dependent serotonin transporter | IC50 | = | 100.0 | nM | 7.0 | 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 |
Data from ChEMBL 36 via Core Engine