Compound Detail
CHEMBL333920
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C[C@@H](NC(=O)C[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL333920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXHYEGIBJUBXKC-UOIQZMMFSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
4.67
ALogP
4
HBA
3
HBD
115.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | Ki | 7.39 | 6.7733 | 40.7 | 3 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.13 | 4.88 | 7413.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 40.74 | nM | 7.39 | Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for... | 7966125 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 151.36 | nM | 6.82 | Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for... | 7966125 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 776.25 | nM | 6.11 | Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for... | 7966125 |
| Cholecystokinin receptor type A | Ki | = | 7413.1 | nM | 5.13 | Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for... | 7966125 |
| Cholecystokinin receptor type A | Ki | = | 12882.5 | nM | 4.89 | Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for... | 7966125 |
| Cholecystokinin receptor type A | Ki | = | 23988.33 | nM | 4.62 | Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for... | 7966125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7966125 | 10.1021/jm00048a001 | Rattus norvegicus | 3 |
| 7966125 | 10.1021/jm00048a001 | Gastrin/cholecystokinin type B receptor | 3 |
| 7966125 | 10.1021/jm00048a001 | Cholecystokinin receptor type A | 3 |
Data from ChEMBL 36 via Core Engine