Compound Detail
CHEMBL120168
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CC(C)Cn1nnc(-c2cccc(NC(=O)NC3C(=O)N(CCC(C)(C)C)c4ccccc4N(c4ccccc4)C3=O)c2)n1
Basic Information
| ChEMBL ID | CHEMBL120168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKPZIBJCIFLXOT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
5.63
ALogP
7
HBA
2
HBD
125.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.61 | 8.61 | 2.5 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 2.455 | nM | 8.61 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... | 11020274 |
| Cholecystokinin receptor type A | Ki | = | 48.98 | nM | 7.31 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... | 11020274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020274 | 10.1021/jm990967h | Cholecystokinin receptor type A | 1 |
| 11020274 | 10.1021/jm990967h | Gastrin/cholecystokinin type B receptor | 1 |
| 11020274 | 10.1021/jm990967h | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine