Compound Detail
CHEMBL30656
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Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL30656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQOFWEYFVZRPBW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
742.9
MW (Da)
2.86
ALogP
10
HBA
6
HBD
218.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Kd 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Histamine H2 receptor CHEMBL4654 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2798 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 12.0 | nM | 7.92 | Inhibitory activity against gastrin receptor | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 310.0 | nM | 6.51 | Inhibitory activity against Cholecystokinin type B receptor | - |
| Histamine H2 receptor | Kd | = | 1000.0 | nM | 6.0 | Antagonistic activity for inhibition of histamine H2 receptor from anesthetized ... | - |
| Cholecystokinin receptor type A | IC50 | = | 1090.0 | nM | 5.96 | 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