Compound Detail
CHEMBL509464
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CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL509464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEPDAVKYYAQBPR-UMSFTDKQSA-N |
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
2
Publications
0
Known Names
Molecular Properties
645.8
MW (Da)
5.95
ALogP
7
HBA
2
HBD
117.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.28
IC50 1 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 10.8 | 10.8 | 0.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 10.28 | 10.28 | 0.1 | 1 |
| Cholecystokinin receptor type A CHEMBL2798 | EC50 | 9.96 | 9.96 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 96.86 | ng.hr.mL-1 | Mus musculus |
| CL | 20.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 180.0 | nM | Mus musculus |
| F | 11.0 | % | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
| Tmax | 5.5 | hr | Mus musculus |
| Vd | 3.7 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 0.016 | nM | 10.8 | Inhibition of human CCK1 receptor | 18684621 |
| Cholecystokinin receptor type A | EC50 | = | 0.053 | nM | 10.28 | Agonist activity at human CCK1 receptor | 18684621 |
| Cholecystokinin receptor type A | EC50 | = | 0.11 | nM | 9.96 | Agonist activity at mouse CCK1 receptor | 18684621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18684621 | 10.1016/j.bmcl.2008.07.083 | Mus musculus | 9 |
| 18684621 | 10.1016/j.bmcl.2008.07.083 | Cholecystokinin receptor type A | 5 |
Data from ChEMBL 36 via Core Engine