Compound Detail
CHEMBL2112330
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C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2112330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQIYRWAQNXZTFQ-PHIIHZIRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
655.8
MW (Da)
4.90
ALogP
7
HBA
5
HBD
153.9
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 2.5 | nM | 8.6 | Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]... | 1635058 |
| Cholecystokinin receptor type A | IC50 | = | 680.0 | nM | 6.17 | Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]... | 1635058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1635058 | 10.1021/jm00092a007 | Gastrin/cholecystokinin type B receptor | 1 |
| 1635058 | 10.1021/jm00092a007 | Cholecystokinin receptor type A | 1 |
| 1635058 | 10.1021/jm00092a007 | No relevant target | 1 |
| 1635058 | 10.1021/jm00092a007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine