Compound Detail
CHEMBL8890
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CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C(=O)OC(C)(C)C)c3)nc3ccccc3c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL8890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MERJLAQHWDSPMY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
5.28
ALogP
8
HBA
3
HBD
123.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.53 | 5.53 | 2960.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 472.05 | nM | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1.9 | nM | 8.72 | Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mou... | 9544204 |
| Cholecystokinin receptor type A | IC50 | = | 2960.0 | nM | 5.53 | Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from r... | 9544204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9544204 | 10.1021/jm970373j | Rattus norvegicus | 2 |
| 9544204 | 10.1021/jm970373j | Gastrin/cholecystokinin type B receptor | 1 |
| 9544204 | 10.1021/jm970373j | Cholecystokinin receptor type A | 1 |
| 9544204 | 10.1021/jm970373j | ADMET | 1 |
| 9544204 | 10.1021/jm970373j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine