Compound Detail
CHEMBL88545
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CC(C)N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL88545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKHVPLITWFVWGV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
5.87
ALogP
4
HBA
1
HBD
89.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.06 | 7.06 | 87.1 | 2 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.75 | 6.75 | 177.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 87.1 | nM | 7.06 | In vitro for binding affinity against human cholecystokinin type A receptor. | 9276016 |
| Cholecystokinin receptor type A | IC50 | = | 87.1 | nM | 7.06 | Binding affinity against human Cholecystokinin type A receptor by displacement o... | 8709093 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 177.83 | nM | 6.75 | In vitro for binding affinity against human cholecystokinin type B receptor. | 9276016 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 177.83 | nM | 6.75 | Binding affinity against human Cholecystokinin type B receptor by displacement o... | 8709093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9276016 | 10.1021/jm970265x | Cavia porcellus | 2 |
| 8709093 | 10.1021/jm960249k | Cavia porcellus | 2 |
| 9276016 | 10.1021/jm970265x | Cholecystokinin receptor type A | 1 |
| 9276016 | 10.1021/jm970265x | Gastrin/cholecystokinin type B receptor | 1 |
| 9276016 | 10.1021/jm970265x | Cholecystokinin receptor | 1 |
| 8709093 | 10.1021/jm960249k | Cholecystokinin receptor type A | 1 |
| 8709093 | 10.1021/jm960249k | Gastrin/cholecystokinin type B receptor | 1 |
| 8709093 | 10.1021/jm960249k | Cholecystokinin receptor | 1 |
Data from ChEMBL 36 via Core Engine