Compound Detail
CHEMBL504861
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CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
Basic Information
| ChEMBL ID | CHEMBL504861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AACZCKZTUMTPKO-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
13
PK Parameters
5
Publications
0
Known Names
Molecular Properties
578.6
MW (Da)
6.20
ALogP
6
HBA
1
HBD
87.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.26
IC50 2 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 10.4 | 10.31 | 0.0 | 2 |
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 10.26 | 10.255 | 0.1 | 2 |
| Cholecystokinin receptor type A CHEMBL2798 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 352.97 | ng.hr.mL-1 | Mus musculus |
| AUC | 352.97 | ng.hr.mL-1 | Mus musculus |
| CL | 10.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 10.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 820.0 | nM | Mus musculus |
| Cmax | 820.0 | nM | Mus musculus |
| F | 22.0 | % | Mus musculus |
| F | 22.0 | % | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| Tmax | 0.6 | hr | Mus musculus |
| Vd | 0.59 | L.kg-1 | Mus musculus |
| Vd | 0.59 | 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 | = | 0.04 | nM | 10.4 | Inhibition of human CCK1 receptor | 18684621 |
| Cholecystokinin receptor type A | EC50 | = | 0.055 | nM | 10.26 | Agonist activity at human CCK1 receptor | 18684621 |
| Cholecystokinin receptor type A | EC50 | = | 0.056 | nM | 10.25 | Agonist activity against human CCK1 receptor | 18614364 |
| Cholecystokinin receptor type A | IC50 | = | 0.06 | nM | 10.22 | Inhibition of human CCK1 receptor | 18614364 |
| Cholecystokinin receptor type A | EC50 | = | 0.3 | nM | 9.52 | 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 |
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Mus musculus | 7 |
| 18684621 | 10.1016/j.bmcl.2008.07.083 | Cholecystokinin receptor type A | 5 |
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Gastrin/cholecystokinin type B receptor | 4 |
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Cholecystokinin receptor type A | 3 |
Data from ChEMBL 36 via Core Engine