Compound Detail
CHEMBL328511
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COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccccc5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL328511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYLMUYOKAITMJI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
744.9
MW (Da)
6.67
ALogP
10
HBA
0
HBD
112.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | IC50 | 8.23 | 7.075 | 5.9 | 2 |
| Substance-P receptor CHEMBL3942 | IC50 | 8.12 | 7.88 | 7.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | IC50 | = | 5.93 | nM | 8.23 | Antagonistic activity against histamine H1 receptor | - |
| Substance-P receptor | IC50 | = | 7.65 | nM | 8.12 | Antagonistic activity against Tachykinin receptor 1 | - |
| Substance-P receptor | IC50 | = | 23.0 | nM | 7.64 | Antagonism of the guinea pig tachykinin NK1 receptor | - |
| Histamine H1 receptor | IC50 | = | 1210.0 | nM | 5.92 | 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