Compound Detail
CHEMBL4795913
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CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
Basic Information
| ChEMBL ID | CHEMBL4795913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXKLGDJTWHDLHC-RQVXVNOZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1475.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.76
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | EC50 | 8.76 | 8.76 | 1.7 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | EC50 | 7.91 | 7.91 | 12.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1.4 | nM | 8.85 | Displacement of [125I][3-iodo Tyr12,Leu15]gastrin-I from human CCK2R expressed i... | 33226806 |
| Gastrin/cholecystokinin type B receptor | EC50 | = | 1.74 | nM | 8.76 | Agonist activity at rat CCK2R expressed in rat AR42J cells assessed as intracell... | 33226806 |
| Gastrin/cholecystokinin type B receptor | EC50 | = | 12.34 | nM | 7.91 | Agonist activity at human CCK2R expressed in human A431 cells assessed as intrac... | 33226806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33226806 | 10.1021/acs.jmedchem.0c01233 | Gastrin/cholecystokinin type B receptor | 3 |
| 33226806 | 10.1021/acs.jmedchem.0c01233 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine