Compound Detail
CHEMBL2371221
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C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2371221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJERLDHULRYYBI-KBSIUYBGSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
2.38
ALogP
6
HBA
7
HBD
212.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
EC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.61 | 5.61 | 2472.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | EC50 | = | 4.0 | nM | 8.4 | Effective concentration for the stimulation of Inositol Phosphate accumulation i... | 9057851 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 15.0 | nM | 7.82 | Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin t... | 9057851 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 23.0 | nM | 7.64 | Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin typ... | 9057851 |
| Cholecystokinin receptor type A | Ki | = | 2472.0 | nM | 5.61 | Inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor of Guinea pi... | 9057851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9057851 | 10.1021/jm9603072 | Gastrin/cholecystokinin type B receptor | 3 |
| 9057851 | 10.1021/jm9603072 | Cholecystokinin receptor type A | 1 |
| 9057851 | 10.1021/jm9603072 | Cholecystokinin receptor | 1 |
Data from ChEMBL 36 via Core Engine