Compound Detail
CHEMBL115612
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CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N)c2)N=C(c2ccccn2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL115612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABJHMASUFPDZRW-DEOSSOPVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.61
ALogP
6
HBA
3
HBD
129.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 0.43 | nM | 9.37 | Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Chol... | 9022799 |
| Cholecystokinin receptor type A | IC50 | = | 1820.0 | nM | 5.74 | Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/C... | 9022799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022799 | 10.1021/jm960669+ | Gastrin/cholecystokinin type B receptor | 1 |
| 9022799 | 10.1021/jm960669+ | Cholecystokinin receptor type A | 1 |
| 9022799 | 10.1021/jm960669+ | Rattus norvegicus | 1 |
| 9022799 | 10.1021/jm960669+ | Cholecystokinin receptor | 1 |
Data from ChEMBL 36 via Core Engine