Compound Detail
CHEMBL322194
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CCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL322194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADZSGFZICHOKOJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
668.8
MW (Da)
5.87
ALogP
9
HBA
0
HBD
95.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | IC50 | 8.19 | 7.305 | 6.4 | 2 |
| Substance-P receptor CHEMBL3942 | IC50 | 8.12 | 7.85 | 7.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | IC50 | = | 6.42 | nM | 8.19 | Antagonistic activity against histamine H1 receptor | - |
| Substance-P receptor | IC50 | = | 7.59 | nM | 8.12 | Antagonistic activity against Tachykinin receptor 1 | - |
| Substance-P receptor | IC50 | = | 26.0 | nM | 7.58 | Antagonism of the guinea pig tachykinin NK1 receptor | - |
| Histamine H1 receptor | IC50 | = | 381.0 | nM | 6.42 | 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 |
| - | 10.1016/S0960-894X(97)10098-1 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(97)10098-1 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine