Compound Detail
CHEMBL9203
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CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL9203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJDRECLCFOSTBP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.23
ALogP
8
HBA
3
HBD
140.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.59 | 5.59 | 2560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1.0 | nM | 9.0 | Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mou... | 9544204 |
| Cholecystokinin receptor type A | IC50 | = | 2560.0 | nM | 5.59 | Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from r... | 9544204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9544204 | 10.1021/jm970373j | Gastrin/cholecystokinin type B receptor | 1 |
| 9544204 | 10.1021/jm970373j | Cholecystokinin receptor type A | 1 |
| 9544204 | 10.1021/jm970373j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine