Compound Detail
CHEMBL2112823
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O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)OC1C2CC3CC(C2)CC1C3
Basic Information
| ChEMBL ID | CHEMBL2112823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDXTXWMZHIZIKT-YHISEGEMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
637.8
MW (Da)
5.13
ALogP
5
HBA
3
HBD
123.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | IC50 | 5.46 | 5.46 | 3430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 340.0 | nM | 6.47 | Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Chol... | 10579828 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 3430.0 | nM | 5.46 | Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Chol... | 10579828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579828 | 10.1021/jm991078x | Cholecystokinin receptor type A | 1 |
| 10579828 | 10.1021/jm991078x | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine