Compound Detail
CHEMBL55591
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Basic Information
| ChEMBL ID | CHEMBL55591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDMOYPJHBNNRIM-ZFMNYDKASA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.67
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Ki 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.62 | 8.545 | 2.4 | 2 |
| Substance-P receptor CHEMBL249 | Ki | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 2.399 | nM | 8.62 | Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 ce... | 9733486 |
| Substance-P receptor | Ki | = | 2.4 | nM | 8.62 | In vitro binding affinity towards human NK-1 receptor in IM-9 cells using [3H]SP... | - |
| Substance-P receptor | IC50 | = | 3.4 | nM | 8.47 | Displacement of [3H]substance P from NK1 human receptor expressed in IM9 cells | 17967540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80386-3 | Substance-P receptor | 1 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
| 17967540 | 10.1016/j.bmcl.2007.10.010 | Substance-P receptor | 1 |
| 17967540 | 10.1016/j.bmcl.2007.10.010 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine