Compound Detail
CHEMBL30917
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CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL30917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUKQDDDIEUKMIF-WBCKFURZSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
757.9
MW (Da)
5.66
ALogP
7
HBA
4
HBD
144.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.94
Kd 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2798 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Histamine H2 receptor CHEMBL4654 | Kd | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 115.0 | nM | 6.94 | Inhibitory activity against gastrin receptor | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 205.0 | nM | 6.69 | Inhibitory activity against Cholecystokinin type B receptor | - |
| Cholecystokinin receptor type A | IC50 | = | 330.0 | nM | 6.48 | Inhibitory activity against Cholecystokinin type A receptor | - |
| Histamine H2 receptor | Kd | = | 398.11 | nM | 6.4 | Antagonistic activity for inhibition of histamine H2 receptor from anesthetized ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00248-X | Gastrin/cholecystokinin type B receptor | 2 |
| - | 10.1016/S0960-894X(96)00248-X | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(96)00248-X | Cholecystokinin receptor | 1 |
| - | 10.1016/S0960-894X(96)00248-X | Histamine H2 receptor | 1 |
Data from ChEMBL 36 via Core Engine