Compound Detail
CHEMBL342616
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O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL342616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOEYITZGURHILP-LUFPAJECSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
751.9
MW (Da)
6.61
ALogP
5
HBA
5
HBD
161.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | Ki | 8.8 | 8.45 | 1.6 | 2 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.7 | 5.65 | 1995.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 1.585 | nM | 8.8 | Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor bindi... | 7473557 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 7.943 | nM | 8.1 | Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor bindi... | 7473557 |
| Cholecystokinin receptor type A | Ki | = | 1995.26 | nM | 5.7 | Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancre... | 18201065 |
| Cholecystokinin receptor type A | Ki | = | 2089.3 | nM | 5.68 | Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor bindin... | 7473557 |
| Cholecystokinin receptor type A | Ki | = | 2691.53 | nM | 5.57 | Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor bindin... | 7473557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473557 | 10.1021/jm00021a019 | Gastrin/cholecystokinin type B receptor | 2 |
| 7473557 | 10.1021/jm00021a019 | Cholecystokinin receptor type A | 2 |
| 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