Compound Detail
CHEMBL290143
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CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1cccs1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL290143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTYGUEPUOWLIME-BHEMNUPKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
844.0
MW (Da)
3.66
ALogP
9
HBA
7
HBD
242.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor CHEMBL2095185 | IC50 | 7.75 | 6.945 | 18.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor | IC50 | = | 18.0 | nM | 7.75 | In vitro inhibition of [125I]CCK-8 binding to guinea pig pancreas | 8201591 |
| Cholecystokinin receptor | IC50 | = | 731.0 | nM | 6.14 | In vitro binding for inhibition of [125I]- Bolton-Hunter-CCK-8 binding in guinea... | 8201591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8201591 | 10.1021/jm00037a006 | Cholecystokinin receptor | 2 |
| 8201591 | 10.1021/jm00037a006 | Cholecystokinin receptor type A | 1 |
| 8201591 | 10.1021/jm00037a006 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine