Compound Detail
CHEMBL92586
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COc1cccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL92586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEDOJUJFHGOAOS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
5.88
ALogP
5
HBA
1
HBD
98.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.72 | 6.72 | 190.6 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 6.32 | 6.32 | 478.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 190.55 | nM | 6.72 | In vitro for binding affinity against human cholecystokinin type B receptor. | 9276016 |
| Cholecystokinin receptor type A | IC50 | = | 478.63 | nM | 6.32 | In vitro for binding affinity against human cholecystokinin type A receptor. | 9276016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9276016 | 10.1021/jm970265x | 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 |
Data from ChEMBL 36 via Core Engine