Compound Detail
CHEMBL138084
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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H]1CCCC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL138084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKZVFJYBIIABAI-UOPQRGOTSA-N |
2
Targets
2
Activities
1
Assay Types
20
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
4.44
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 673.0 | ng.hr.mL-1 | - |
| AUC | 953.0 | ng.hr.mL-1 | - |
| AUC | 724.0 | ng.hr.mL-1 | - |
| AUC | 2130.0 | ng.hr.mL-1 | - |
| Cmax | 374.76 | nM | - |
| Cmax | 411.22 | nM | - |
| Cmax | 443.63 | nM | - |
| Cmax | 1531.45 | nM | - |
| F | 8.9 | % | Eutheria |
| F | 13.0 | % | Eutheria |
| F | 9.6 | % | Eutheria |
| F | 28.0 | % | Eutheria |
| T1/2 | 1.0 | hr | - |
| T1/2 | 1.1 | hr | - |
| T1/2 | 1.3 | hr | - |
| T1/2 | 0.9 | hr | - |
| Tmax | 3.0 | hr | - |
| Tmax | 3.5 | hr | - |
| Tmax | 1.0 | hr | - |
| Tmax | 1.8 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... | 9438020 |
| Cholecystokinin receptor type A | IC50 | = | 2900.0 | nM | 5.54 | Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... | 9438020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438020 | 10.1021/jm970065l | ADMET | 20 |
| 9438020 | 10.1021/jm970065l | Mus musculus | 3 |
| 9438020 | 10.1021/jm970065l | Gastrin/cholecystokinin type B receptor | 1 |
| 9438020 | 10.1021/jm970065l | Cholecystokinin receptor type A | 1 |
| 9438020 | 10.1021/jm970065l | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine