Compound Detail
CHEMBL111244
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Basic Information
| ChEMBL ID | CHEMBL111244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZEMABLVUYGXRL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.9
MW (Da)
3.50
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Ki 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 7.943 | nM | 8.1 | Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]... | 12372532 |
| Substance-P receptor | IC50 | = | 398.11 | nM | 6.4 | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells usin... | 12372532 |
| Substance-P receptor | Ki | = | 398.11 | nM | 6.4 | Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells | 12565946 |
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