Compound Detail
CHEMBL332644
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Basic Information
| ChEMBL ID | CHEMBL332644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLYHUYRAYMAUST-BVYCBKJFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
336.5
MW (Da)
4.03
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.995 | nM | 8.7 | Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 ce... | 9733486 |
| Substance-P receptor | Ki | = | 2.0 | nM | 8.7 | In vitro binding affinity against substance P (NK-1) receptor in human IM-9 cell... | 7527861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7527861 | 10.1021/jm00051a001 | Substance-P receptor | 1 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine