Compound Detail
CHEMBL320154
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Cc1cccc(NC(=O)N[C@H](COC(=O)N2CCCC2)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL320154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHEUONHPKBJUCB-XMMPIXPASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
3.59
ALogP
5
HBA
3
HBD
120.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| NCI-H345 CHEMBL614195 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 34.0 | nM | 7.47 | Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB recepto... | - |
| NCI-H345 | IC50 | = | 115.0 | nM | 6.94 | Ability to block CCK-8-induced calcium mobilization in NCI-H345 cells | - |
| Cholecystokinin receptor type A | IC50 | = | 250.0 | nM | 6.6 | Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA recepto... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00537-3 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/0960-894X(95)00537-3 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/0960-894X(95)00537-3 | NCI-H345 | 1 |
| - | 10.1016/0960-894X(95)00537-3 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine