Compound Detail
CHEMBL436411
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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CC2CCC1C2
Basic Information
| ChEMBL ID | CHEMBL436411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTPVNHXXGJMKSP-SXXUMOAZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.7
MW (Da)
5.32
ALogP
3
HBA
3
HBD
83.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 7.11 | 6.945 | 78.5 | 2 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.9 | 5.865 | 1249.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 78.5 | nM | 7.11 | Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... | 9438020 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 166.0 | nM | 6.78 | Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... | 9438020 |
| Cholecystokinin receptor type A | IC50 | = | 1249.0 | nM | 5.9 | Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... | 9438020 |
| Cholecystokinin receptor type A | IC50 | = | 1464.0 | nM | 5.83 | Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... | 9438020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438020 | 10.1021/jm970065l | Gastrin/cholecystokinin type B receptor | 2 |
| 9438020 | 10.1021/jm970065l | Cholecystokinin receptor type A | 2 |
| 9438020 | 10.1021/jm970065l | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine