Compound Detail
CHEMBL1774039
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COC(=O)c1cc2ccccc2cc1N1CCN(C(=O)c2ncc(-c3ccc(OC)cc3)c(-c3ccc(C)cc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL1774039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMZNSMSKTFUXDY-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
6.03
ALogP
7
HBA
0
HBD
84.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.3
IC50 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 6.23 | 6.23 | 587.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 5.3 | 5.3 | 5020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 587.0 | nM | 6.23 | Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells... | 21493064 |
| Cholecystokinin receptor type A | EC50 | = | 5020.0 | nM | 5.3 | Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as ... | 21493064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21493064 | 10.1016/j.bmcl.2011.03.069 | Cholecystokinin receptor type A | 3 |
Data from ChEMBL 36 via Core Engine