Compound Detail
CHEMBL33412
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CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL33412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCNFWRDFEGILPS-GWHBCOKCSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
858.1
MW (Da)
5.06
ALogP
10
HBA
4
HBD
160.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Kd 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Histamine H2 receptor CHEMBL4654 | Kd | 6.2 | 6.2 | 631.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2798 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibitory activity against gastrin receptor. | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 45.0 | nM | 7.35 | Inhibitory activity against Cholecystokinin type B receptor | - |
| Histamine H2 receptor | Kd | = | 630.96 | nM | 6.2 | Antagonistic activity by inhibition histamine H2 receptor from rats. | - |
| Cholecystokinin receptor type A | IC50 | = | 740.0 | nM | 6.13 | Inhibitory activity against Cholecystokinin type A receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00249-1 | Gastrin/cholecystokinin type B receptor | 2 |
| - | 10.1016/S0960-894X(96)00249-1 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(96)00249-1 | Cholecystokinin receptor | 1 |
| - | 10.1016/S0960-894X(96)00249-1 | Histamine H2 receptor | 1 |
Data from ChEMBL 36 via Core Engine