Compound Detail
CHEMBL477996
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COc1cccc(-n2cc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)nc2-c2ccc(C)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL477996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFAUXWSKAIYVEJ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
4.70
ALogP
6
HBA
1
HBD
79.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.04
IC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 8.04 | 8.04 | 9.1 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | EC50 | = | 9.1 | nM | 8.04 | Agonist activity against human CCK1 receptor | 18614364 |
| Cholecystokinin receptor type A | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human CCK1 receptor | 18614364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Cholecystokinin receptor type A | 3 |
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Gastrin/cholecystokinin type B receptor | 2 |
Data from ChEMBL 36 via Core Engine