Compound Detail
CHEMBL4553223
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CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4553223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJHMASGARAAWFO-GOXAKLKVSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
897.0
MW (Da)
2.12
ALogP
9
HBA
9
HBD
282.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.81
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 8.81 | 8.81 | 1.5 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | EC50 | = | 1.549 | nM | 8.81 | Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 ... | 30624060 |
| Cholecystokinin receptor type A | IC50 | = | 7.079 | nM | 8.15 | Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell mem... | 30624060 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30624060 | 10.1021/acs.jmedchem.8b01558 | Cholecystokinin receptor type A | 2 |
| 30624060 | 10.1021/acs.jmedchem.8b01558 | Gastrin/cholecystokinin type B receptor | 2 |
Data from ChEMBL 36 via Core Engine