Compound Detail
CHEMBL423907
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CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)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 | CHEMBL423907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPYRHIUUCMHYRX-GOXAKLKVSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
977.1
MW (Da)
1.60
ALogP
11
HBA
9
HBD
325.6
PSA (Ų)
0.04
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.35
Ki 2 meas. best 10.52
EC50 1 meas. best 10.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 10.6 | 10.6 | 0.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 10.35 | 10.35 | 0.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.13 | 5.13 | 7413.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | EC50 | = | 0.02512 | nM | 10.6 | Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 ... | 30624060 |
| Cholecystokinin receptor type A | Ki | = | 0.03 | nM | 10.52 | Binding affinity for Cholecystokinin type A receptor using [125I]BH-CCK-8 in rat... | 9435899 |
| Cholecystokinin receptor type A | IC50 | = | 0.04467 | nM | 10.35 | Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell mem... | 30624060 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 1600.0 | nM | 5.8 | Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in ra... | 9435899 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 7413.1 | nM | 5.13 | Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell mem... | 30624060 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435899 | 10.1021/jm970477u | Rattus norvegicus | 2 |
| 30624060 | 10.1021/acs.jmedchem.8b01558 | Cholecystokinin receptor type A | 2 |
| 30624060 | 10.1021/acs.jmedchem.8b01558 | Gastrin/cholecystokinin type B receptor | 2 |
| 9435899 | 10.1021/jm970477u | Cholecystokinin receptor type A | 1 |
| 9435899 | 10.1021/jm970477u | Gastrin/cholecystokinin type B receptor | 1 |
| 9435899 | 10.1021/jm970477u | Cholecystokinin receptor | 1 |
| 9435899 | 10.1021/jm970477u | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine