Compound Detail
CHEMBL435339
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CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL435339 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | QKEXHCTVRMIPST-KHUDPXOFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
647.8
MW (Da)
3.55
ALogP
6
HBA
5
HBD
169.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2798 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 3600.0 | nM | 5.44 | Concentration producing half-maximal inhibition of specific binding of [125I]- C... | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 17000.0 | nM | 4.77 | Concentration producing half-maximal inhibition of specific binding of [125I]- C... | - |
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 |
Data from ChEMBL 36 via Core Engine