Compound Detail
CHEMBL379902
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CNc1cccc(NC(=O)C[C@H]2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL379902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFNSLUVCTGTZGY-XMMPIXPASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
5.46
ALogP
5
HBA
2
HBD
90.9
PSA (Ų)
0.53
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.88
Kd 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 7.88 | 7.88 | 13.2 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Kd | 7.54 | 7.54 | 28.8 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 6.14 | 6.14 | 724.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 13.18 | nM | 7.88 | Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed i... | 16570921 |
| Gastrin/cholecystokinin type B receptor | Kd | = | 28.84 | nM | 7.54 | Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated aci... | 16570921 |
| Cholecystokinin receptor type A | Ki | = | 724.44 | nM | 6.14 | Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in P... | 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