Compound Detail
CHEMBL330430
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL330430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJSGTTMHFKBELN-WLHGVMLRSA-N |
| Parent Compound | CHEMBL97357 |
| Active Moiety | CHEMBL97357 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
773.7
MW (Da)
8.33
ALogP
8
HBA
0
HBD
86.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL3942 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Histamine H1 receptor CHEMBL231 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 92.0 | nM | 7.04 | Antagonism of the guinea pig tachykinin NK1 receptor | - |
| Histamine H1 receptor | IC50 | = | 124.0 | nM | 6.91 | 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