Compound Detail
CHEMBL289498
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Basic Information
| ChEMBL ID | CHEMBL289498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDFQABSFVYLGPM-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.96
ALogP
3
HBA
2
HBD
73.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.51 | 8.3133 | 3.1 | 3 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 1.8 | nM | 8.74 | Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell viabilit... | 30108868 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 3.1 | nM | 8.51 | Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands | 2909725 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 3.8 | nM | 8.42 | Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasm... | 30108868 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 5.2 | nM | 8.28 | Displacement of [125I]-gastrin17 from CCK-B receptor (unknown origin) | 30108868 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 7.1 | nM | 8.15 | Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig... | 2909725 |
| Cholecystokinin receptor type A | IC50 | = | 8.1 | nM | 8.09 | Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancre... | 2909725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11181899 | - | ATP-dependent translocase ABCB1 | 5 |
| 30108868 | 10.1039/C7MD00171A | Gastrin/cholecystokinin type B receptor | 3 |
| 2909725 | 10.1021/jm00121a004 | Gastrin/cholecystokinin type B receptor | 2 |
| 2909725 | 10.1021/jm00121a004 | Cholecystokinin receptor type A | 1 |
| 30108868 | 10.1039/C7MD00171A | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine