Compound Detail
CHEMBL138657
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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL138657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBKMKYDYLPDZRC-AUIJHKDYSA-N |
2
Targets
3
Activities
2
Assay Types
19
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
4.74
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.2
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 188.0 | ng.hr.mL-1 | - |
| AUC | 890.0 | ng.hr.mL-1 | - |
| AUC | 886.0 | ng.hr.mL-1 | - |
| AUC | 1440.0 | ng.hr.mL-1 | - |
| Cmax | 79.29 | nM | - |
| Cmax | 400.24 | nM | - |
| Cmax | 315.28 | nM | - |
| Cmax | 785.38 | nM | - |
| F | 2.0 | % | Eutheria |
| F | 9.6 | % | Eutheria |
| F | 9.6 | % | Eutheria |
| F | 16.0 | % | Eutheria |
| T1/2 | 2.3 | hr | - |
| T1/2 | 1.1 | hr | - |
| T1/2 | 1.5 | hr | - |
| Tmax | 2.9 | hr | - |
| Tmax | 1.2 | hr | - |
| Tmax | 2.8 | hr | - |
| Tmax | 0.9 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 6.026 | nM | 8.22 | Cholecystokinin type B receptor binding assay performed on homogenized cerebral ... | 1578483 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 6.3 | nM | 8.2 | Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... | 9438020 |
| Cholecystokinin receptor type A | IC50 | = | 780.0 | nM | 6.11 | Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... | 9438020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438020 | 10.1021/jm970065l | ADMET | 19 |
| 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 |
| 1578483 | 10.1021/jm00087a011 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine