Compound Detail
CHEMBL91418
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Basic Information
| ChEMBL ID | CHEMBL91418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNZBIKULWBRCFZ-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
407.3
MW (Da)
4.77
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Ki 2 meas. best 7.6
Kd 1 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
| Substance-P receptor CHEMBL3942 | Kd | 6.88 | 6.88 | 131.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 25.12 | nM | 7.6 | Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-s... | 11755367 |
| Substance-P receptor | Ki | = | 25.12 | nM | 7.6 | Negative logarithm causing 50% receptor occupancy against tachykinin receptor 1 | 16220969 |
| Sodium-dependent serotonin transporter | IC50 | = | 31.62 | nM | 7.5 | Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-parox... | 11755367 |
| Sodium-dependent serotonin transporter | Ki | = | 31.62 | nM | 7.5 | Negative logarithm causing 50% receptor occupancy against serotonin transporter | 16220969 |
| Substance-P receptor | Kd | = | 131.83 | nM | 6.88 | inhibiting substance P-induced contraction of the isolated guinea pig ileum | 11755367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11755367 | 10.1016/s0960-894x(01)00727-2 | Substance-P receptor | 2 |
| 11755367 | 10.1016/s0960-894x(01)00727-2 | Sodium-dependent serotonin transporter | 1 |
| 11755367 | 10.1016/s0960-894x(01)00727-2 | No relevant target | 1 |
| 16220969 | 10.1021/jm058225d | Substance-P receptor | 1 |
| 16220969 | 10.1021/jm058225d | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine