Compound Detail
CHEMBL537171
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CN1CCN(C(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCCC3)CC2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL537171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVMXZOMJLOCQPV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1188705 |
| Active Moiety | CHEMBL1188705 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
4.22
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 600.0 | nM | 6.22 | Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B recepto... | - |
| Cholecystokinin receptor type A | IC50 | = | 5000.0 | nM | 5.3 | Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80681-2 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(00)80681-2 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(00)80681-2 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine