Compound Detail
CHEMBL278032
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CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL278032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOGYJTPQNKQETC-KCHLEUMXSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
635.8
MW (Da)
3.45
ALogP
6
HBA
6
HBD
178.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.46
Ki 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 6.46 | 6.46 | 350.0 | 2 |
| Cholecystokinin receptor type A CHEMBL2798 | IC50 | 5.46 | 5.46 | 3500.0 | 2 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 350.0 | nM | 6.46 | Concentration producing half-maximal inhibition of specific binding of [125I]- C... | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 350.0 | nM | 6.46 | Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radiol... | - |
| Cholecystokinin receptor type A | IC50 | = | 3500.0 | nM | 5.46 | Concentration producing half-maximal inhibition of specific binding of [125I]- C... | - |
| Cholecystokinin receptor type A | IC50 | = | 3500.0 | nM | 5.46 | Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radiol... | - |
| Cholecystokinin receptor type A | Ki | = | 7943.28 | nM | 5.1 | Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancre... | 18201065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80253-5 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(01)80253-5 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(01)80253-5 | Cholecystokinin receptor | 1 |
| - | 10.1016/S0960-894X(00)80644-7 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(00)80644-7 | Gastrin/cholecystokinin type B receptor | 1 |
| 18201065 | 10.1021/jm070880t | Gastrin/cholecystokinin type B receptor | 1 |
| 18201065 | 10.1021/jm070880t | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine