Compound Detail
CHEMBL3350858
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=S)N(Cc3ccccc3)C(=O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3350858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCJKSJQOSBEHKV-ZNZIZOMTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
4.27
ALogP
5
HBA
3
HBD
106.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 0.09 | nM | 10.05 | Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancr... | 11708921 |
| Rattus norvegicus | IC50 | = | 33.0 | nM | 7.48 | Inhibition of amylase release stimulated by CCK-8 (0.1 nM) in dispersed rat panc... | 11708921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708921 | 10.1021/jm010898i | Cholecystokinin receptor type A | 1 |
| 11708921 | 10.1021/jm010898i | Gastrin/cholecystokinin type B receptor | 1 |
| 11708921 | 10.1021/jm010898i | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine