Compound Detail
CHEMBL30430
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CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL30430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXKLVQSHOHLDCH-NDEPHWFRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
655.8
MW (Da)
3.60
ALogP
8
HBA
5
HBD
180.2
PSA (Ų)
0.09
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.78 | 6.78 | 168.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2798 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 168.0 | nM | 6.78 | Inhibitory activity against gastrin receptor | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 480.0 | nM | 6.32 | Inhibitory activity against Cholecystokinin type B receptor | - |
| Cholecystokinin receptor type A | IC50 | = | 560.0 | nM | 6.25 | Inhibitory activity against Cholecystokinin type A receptor | - |
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