Compound Detail
CHEMBL316104
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COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3nn(C)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL316104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRRPCAFDQVDMNP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
6.28
ALogP
6
HBA
0
HBD
88.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.41 | 7.41 | 38.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5310.77 | nM | Rattus norvegicus |
| Cmax | 32.48 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| T1/2 | 7.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 38.9 | nM | 7.41 | In vitro for binding affinity against human cholecystokinin type A receptor. | 9276016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9276016 | 10.1021/jm970265x | Rattus norvegicus | 5 |
| 9276016 | 10.1021/jm970265x | Mus musculus | 3 |
| 9276016 | 10.1021/jm970265x | Cavia porcellus | 2 |
| 9276016 | 10.1021/jm970265x | ADMET | 2 |
| 9276016 | 10.1021/jm970265x | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine