Compound Detail
CHEMBL514953
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Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
Basic Information
| ChEMBL ID | CHEMBL514953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBDYSDATVFHDRE-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
5.13
ALogP
7
HBA
0
HBD
72.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.92
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 9.92 | 9.92 | 0.1 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | EC50 | = | 0.12 | nM | 9.92 | Agonist activity against human CCK1 receptor | 18614364 |
| Cholecystokinin receptor type A | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human CCK1 receptor | 18614364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Gastrin/cholecystokinin type B receptor | 4 |
| 18614364 | 10.1016/j.bmcl.2008.06.057 | Cholecystokinin receptor type A | 3 |
Data from ChEMBL 36 via Core Engine