Compound Detail
CHEMBL354049
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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N)cc1
Basic Information
| ChEMBL ID | CHEMBL354049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADYHBZJCWPIGJS-AUBWUTKTSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
4.80
ALogP
5
HBA
5
HBD
146.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
Kd 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | Kd | 10.0 | 10.0 | 0.1 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | Kd | = | 0.1 | nM | 10.0 | Tested for dissociation constant of the compound; Value ranges from 0.1-0.3 | - |
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.2 | nM | 9.7 | The compound was evaluated for the inhibition of binding of [3H]-PD 140376 to Ch... | - |
| Cholecystokinin receptor type A | Ki | = | 350.0 | nM | 6.46 | The compound was evaluated for the inhibition of binding of [125I]Bolton-Hunter ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80686-1 | Gastrin/cholecystokinin type B receptor | 4 |
| - | 10.1016/S0960-894X(00)80686-1 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(00)80686-1 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine