Compound Detail
CHEMBL349079
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COC(=O)[C@@]1(NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OC2C3CC4CC(C3)CC2C4)C[C@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL349079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPVZHFIPHSKDON-SOYPVBBKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
5.24
ALogP
5
HBA
3
HBD
109.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 3.9 | nM | 8.41 | Compound was tested for the inhibition of specific binding of [125I]bolton Hunte... | - |
| Cholecystokinin receptor type A | IC50 | = | 26.0 | nM | 7.58 | Compound was tested for the inhibition of specific binding of [125I]bolton Hunte... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81250-6 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(01)81250-6 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(01)81250-6 | Cholecystokinin receptor | 1 |
Data from ChEMBL 36 via Core Engine