Compound Detail
CHEMBL542908
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COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCCOc4ccccc4C(=O)O)CC3)(c3ccccc3)C2)cc(OC)c1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL542908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFWUUKSPYPKQPB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191766 |
| Active Moiety | CHEMBL1191766 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
774.9
MW (Da)
7.00
ALogP
10
HBA
1
HBD
132.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL3942 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Histamine H1 receptor CHEMBL231 | IC50 | 5.03 | 5.03 | 9447.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 27.0 | nM | 7.57 | Antagonism of the guinea pig tachykinin NK1 receptor | - |
| Histamine H1 receptor | IC50 | = | 9447.0 | nM | 5.03 | Antagonism of the human histamine H1 receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10097-X | Histamine H1 receptor | 1 |
| - | 10.1016/S0960-894X(97)10097-X | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine