Compound Detail
CHEMBL147186
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CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL147186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CABBMMXFOOZVMS-UHFFFAOYSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
5.03
ALogP
5
HBA
3
HBD
139.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.4
IC50 2 meas. best 8.0
Ki 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 6.9 | 6.9 | 125.9 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 6.9 | 6.9 | 125.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 10.0 | nM | 8.0 | Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK... | 8978852 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 10.0 | nM | 8.0 | Binding affinity at human CCK2 receptor | 18289857 |
| Cavia porcellus | EC50 | = | 39.81 | nM | 7.4 | In-vitro potency on the isolated guinea pig gallbladder | 8978852 |
| Cholecystokinin receptor type A | EC50 | = | 39.81 | nM | 7.4 | Agonist activity at CCK1 receptor assessed as stimulation of contraction in guin... | 18289857 |
| Cholecystokinin receptor type A | IC50 | = | 125.89 | nM | 6.9 | Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK... | 8978852 |
| Cholecystokinin receptor type A | Ki | = | 125.89 | nM | 6.9 | Binding affinity to human CCK1 receptor | 18289857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8978852 | 10.1021/jm9601664 | Cavia porcellus | 4 |
| 8978852 | 10.1021/jm9601664 | Mus musculus | 4 |
| 8978852 | 10.1021/jm9601664 | Rattus norvegicus | 3 |
| 18289857 | 10.1016/j.bmc.2007.12.047 | Cholecystokinin receptor type A | 3 |
| 8978852 | 10.1021/jm9601664 | Cholecystokinin receptor type A | 1 |
| 8978852 | 10.1021/jm9601664 | Gastrin/cholecystokinin type B receptor | 1 |
| 8978852 | 10.1021/jm9601664 | Cholecystokinin receptor | 1 |
| 18289857 | 10.1016/j.bmc.2007.12.047 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine