Compound Detail
CHEMBL289600
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COc1ccc(C(=O)CCC(=O)NC(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL289600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYYQGLOWYDYWDJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
4.92
ALogP
5
HBA
2
HBD
100.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 3.3 | nM | 8.48 | In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor ... | 11425527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425527 | 10.1016/s0960-894x(01)00250-5 | Substance-P receptor | 2 |
Data from ChEMBL 36 via Core Engine