Compound Detail
CHEMBL1774042
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COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1774042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSEMFKSLBFOVOB-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.94
ALogP
6
HBA
1
HBD
95.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.7
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | EC50 | = | 0.2 | nM | 9.7 | Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as ... | 21493064 |
| Cholecystokinin receptor type A | IC50 | = | 2.0 | nM | 8.7 | Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells... | 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