Compound Detail
CHEMBL89245
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL89245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DORXFPYAVMERKG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.4
MW (Da)
5.58
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.6 | 6.6 | 251.2 | 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 | = | 199.53 | nM | 6.7 | Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-s... | 11755367 |
| Substance-P receptor | Ki | = | 199.53 | nM | 6.7 | Negative logarithm causing 50% receptor occupancy against tachykinin receptor 1 | 16220969 |
| Sodium-dependent serotonin transporter | IC50 | = | 251.19 | nM | 6.6 | Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-parox... | 11755367 |
| Sodium-dependent serotonin transporter | Ki | = | 251.19 | nM | 6.6 | Negative logarithm causing 50% receptor occupancy against serotonin transporter | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11755367 | 10.1016/s0960-894x(01)00727-2 | Substance-P receptor | 1 |
| 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