Compound Detail
CHEMBL205198
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CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CO)c2)N=C(C2CCCCC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL205198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDRVOVGGVWYEHZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
4.96
ALogP
5
HBA
2
HBD
102.3
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.82
Kd 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 7.82 | 7.82 | 15.1 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Kd | 7.77 | 7.77 | 17.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 5.23 | 5.23 | 5888.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 15.14 | nM | 7.82 | Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed i... | 16570921 |
| Gastrin/cholecystokinin type B receptor | Kd | = | 16.98 | nM | 7.77 | Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated aci... | 16570921 |
| Cholecystokinin receptor type A | Ki | = | 5888.44 | nM | 5.23 | 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