Compound Detail
CHEMBL541903
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CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3cn(CC(=O)O)cn3)c2)N=C(C2CCCCC2)c2ccccc21.Cl
Basic Information
| ChEMBL ID | CHEMBL541903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPXGCUDEXQNDBK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190962 |
| Active Moiety | CHEMBL1190962 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
5.42
ALogP
7
HBA
2
HBD
137.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 5.77 | 5.77 | 1698.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 4.074 | nM | 8.39 | Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in ... | 17536796 |
| Cholecystokinin receptor type A | Ki | = | 1698.24 | nM | 5.77 | Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in C... | 17536796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17536796 | 10.1021/jm070139l | Gastrin/cholecystokinin type B receptor | 1 |
| 17536796 | 10.1021/jm070139l | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine