Compound Detail
CHEMBL94005
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COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccc(F)cc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL94005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJOCWELELLFJSQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
6.02
ALogP
5
HBA
1
HBD
98.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.37 | 7.37 | 42.7 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 42.66 | nM | 7.37 | In vitro for binding affinity against human cholecystokinin type A receptor. | 9276016 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 2511.89 | nM | 5.6 | In vitro for binding affinity against human cholecystokinin type B 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