Compound Detail
CHEMBL2114401
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CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccc1.O
Basic Information
| ChEMBL ID | CHEMBL2114401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYBLKWCDFNPPGD-FIXKCEMJSA-N |
| Parent Compound | CHEMBL291033 |
| Active Moiety | CHEMBL291033 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
5.38
ALogP
3
HBA
3
HBD
83.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 330.0 | nM | 6.48 | Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mous... | 1671419 |
| Cholecystokinin receptor type A | IC50 | = | 620.0 | nM | 6.21 | Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat ... | 1671419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1671419 | 10.1021/jm00105a062 | Gastrin/cholecystokinin type B receptor | 1 |
| 1671419 | 10.1021/jm00105a062 | Cholecystokinin receptor type A | 1 |
| 1671419 | 10.1021/jm00105a062 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine