Compound Detail
CHEMBL320141
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O=C(Nc1ccc(F)cc1)N[C@H]1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCC2)C1=O
Basic Information
| ChEMBL ID | CHEMBL320141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URMOKEJAUAGZGV-VWLOTQADSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
3.65
ALogP
4
HBA
2
HBD
102.1
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.6 | 8.6 | 2.5 | 2 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 7.1 | 7.1 | 79.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 2.512 | nM | 8.6 | Tested for its selectivity against human Cholecystokinin type B receptor isolate... | - |
| Gastrin/cholecystokinin type B receptor | Ki | = | 2.512 | nM | 8.6 | Binding affinity at human CCK2 receptor | 18289857 |
| Cholecystokinin receptor type A | Ki | = | 79.43 | nM | 7.1 | Tested for its selectivity against human Cholecystokinin type A receptor isolate... | - |
| Cholecystokinin receptor type A | Ki | = | 79.43 | nM | 7.1 | Binding affinity to human CCK1 receptor | 18289857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00613-0 | Rattus norvegicus | 3 |
| - | 10.1016/S0960-894X(96)00613-0 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(96)00613-0 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(96)00613-0 | ADMET | 1 |
| 18289857 | 10.1016/j.bmc.2007.12.047 | Gastrin/cholecystokinin type B receptor | 1 |
| 18289857 | 10.1016/j.bmc.2007.12.047 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine