Compound Detail
CHEMBL501238
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL501238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLQIEICIMTUDOM-GFCLZHIZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
974.0
MW (Da)
1.00
ALogP
14
HBA
8
HBD
270.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.41 | 7.3667 | 3.9 | 3 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.08 | 8.08 | 8.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H]DAMGO from CCK2R-MOPR coexpressed in CHO cells | 19113864 |
| Mu-type opioid receptor | Ki | = | 8.3 | nM | 8.08 | Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells | 19113864 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 57.0 | nM | 7.24 | Displacement of [125I]CCK-26-33 from CCK2R-MOPR coexpressed in CHO cells | 19113864 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 356.0 | nM | 6.45 | Displacement of [125I]CCK-26-33 from CCK2 receptor expressed in CHO cells | 19113864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19113864 | 10.1021/jm800174p | Gastrin/cholecystokinin type B receptor | 6 |
| 19113864 | 10.1021/jm800174p | Mu-type opioid receptor | 2 |
| 19113864 | 10.1021/jm800174p | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine