Compound Detail
CHEMBL105618
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CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1CCC(C(=O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL105618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWONBAWOJJGJQN-JYQBMIDVSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
6.14
ALogP
4
HBA
2
HBD
91.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Ki 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 1700.0 | nM | 5.77 | Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA recepto... | - |
| Cholecystokinin receptor type A | Ki | = | 1700.0 | nM | 5.77 | Binding affinity against CCK-A receptor in guinea pig pancreatic membranes | 9871777 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 3400.0 | nM | 5.47 | Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB recepto... | - |
| Gastrin/cholecystokinin type B receptor | Ki | = | 3400.0 | nM | 5.47 | Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells t... | 9871777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871777 | 10.1016/s0960-894x(98)00231-5 | Gastrin/cholecystokinin type B receptor | 1 |
| 9871777 | 10.1016/s0960-894x(98)00231-5 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/0960-894X(95)00537-3 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/0960-894X(95)00537-3 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine