Compound Detail
CHEMBL282175
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Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCSCc3csc(C=C(N)N)n3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL282175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORKTXEXUNGBQLE-DHUJRADRSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
770.0
MW (Da)
4.56
ALogP
11
HBA
6
HBD
206.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Kd 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Histamine H2 receptor CHEMBL4654 | Kd | 5.5 | 5.5 | 3162.3 | 1 |
| Cholecystokinin receptor type A CHEMBL2798 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 17.0 | nM | 7.77 | Inhibitory activity against gastrin receptor. | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 930.0 | nM | 6.03 | Inhibitory activity against Cholecystokinin type B receptor | - |
| Histamine H2 receptor | Kd | = | 3162.28 | nM | 5.5 | Antagonistic activity by inhibition histamine H2 receptor from rats. | - |
| Cholecystokinin receptor type A | IC50 | = | 4400.0 | nM | 5.36 | 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