Compound Detail
CHEMBL1269260
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CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2cccc(C(=O)O)c2)c2nnc(-c3ccccc3)n2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1269260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQXKSSUCNKSXAB-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
5.57
ALogP
7
HBA
2
HBD
120.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.37
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.31 | 7.31 | 49.3 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | EC50 | 6.37 | 6.37 | 428.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 6.19 | 6.19 | 645.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.3 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 17.0 | nM | 7.77 | Displacement of [125I]CCK8 from rat CCK1 receptor expressed in CHO cells | 20851601 |
| Cholecystokinin receptor type A | IC50 | = | 49.3 | nM | 7.31 | Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells | 20851601 |
| Cholecystokinin receptor type A | EC50 | = | 428.0 | nM | 6.37 | Agonist activity at rat CCK1 receptor expressed in CHO cells assessed as inducti... | 20851601 |
| Cholecystokinin receptor type A | EC50 | = | 645.0 | nM | 6.19 | Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induc... | 20851601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20851601 | 10.1016/j.bmcl.2010.08.115 | Cholecystokinin receptor type A | 5 |
| 20851601 | 10.1016/j.bmcl.2010.08.115 | Mus musculus | 2 |
| 20851601 | 10.1016/j.bmcl.2010.08.115 | No relevant target | 2 |
| 20851601 | 10.1016/j.bmcl.2010.08.115 | Liver microsomes | 1 |
| 20851601 | 10.1016/j.bmcl.2010.08.115 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine