Compound Detail
CHEMBL427387
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CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL427387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXWMVEMJYSQJEZ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
4.37
ALogP
6
HBA
2
HBD
107.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.65
Ki 1 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 6.71 | 6.71 | 195.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Kd | 6.65 | 6.65 | 223.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 194.98 | nM | 6.71 | Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed i... | 16570921 |
| Gastrin/cholecystokinin type B receptor | Kd | = | 223.87 | nM | 6.65 | Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated aci... | 16570921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570921 | 10.1021/jm051219x | Gastrin/cholecystokinin type B receptor | 2 |
| 16570921 | 10.1021/jm051219x | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine