Compound Detail
CHEMBL14557
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O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL14557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKYQJTXTKSMTHK-FGLZHOHTSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
662.7
MW (Da)
5.49
ALogP
5
HBA
6
HBD
177.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | Ki | 8.96 | 8.955 | 1.1 | 2 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Ki | 7.63 | 7.63 | 23.4 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.44 | 5.42 | 3630.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 1.096 | nM | 8.96 | In vitro inhibitory activity against Cholecystokinin type B receptor using [125I... | 8627604 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 1.122 | nM | 8.95 | Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mo... | 11000006 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 23.44 | nM | 7.63 | Compound was tested for binding affinity against Cholecystokinin type B receptor... | - |
| Cholecystokinin receptor type A | Ki | = | 3630.78 | nM | 5.44 | In vitro inhibitory activity against Cholecystokinin type A receptor using [125I... | 8627604 |
| Cholecystokinin receptor type A | Ki | = | 3981.07 | nM | 5.4 | Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancre... | 18201065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00192-8 | Rattus norvegicus | 2 |
| 11312913 | 10.1021/jm0010668 | Gastrin/cholecystokinin type B receptor | 2 |
| 8627604 | 10.1021/jm9508907 | Gastrin/cholecystokinin type B receptor | 2 |
| 11000006 | 10.1021/jm000960w | Gastrin/cholecystokinin type B receptor | 2 |
| - | 10.1016/0960-894X(96)00192-8 | Gastrin/cholecystokinin type B receptor | 1 |
| 11312913 | 10.1021/jm0010668 | Mus musculus | 1 |
| 8627604 | 10.1021/jm9508907 | Cholecystokinin receptor type A | 1 |
| 8627604 | 10.1021/jm9508907 | Canis familiaris | 1 |
| 11000006 | 10.1021/jm000960w | Rattus norvegicus | 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