Compound Detail
CHEMBL121028
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O=C(Nc1cccc(Br)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL121028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYTZRUHINMRSQZ-BNQLQADTSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
613.6
MW (Da)
6.87
ALogP
3
HBA
2
HBD
81.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 9.08 | 8.75 | 0.8 | 2 |
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 6.72 | 6.265 | 190.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.8318 | nM | 9.08 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... | 11020274 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 3.802 | nM | 8.42 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... | 11020274 |
| Cholecystokinin receptor type A | Ki | = | 190.55 | nM | 6.72 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... | 11020274 |
| Cholecystokinin receptor type A | Ki | = | 1548.82 | nM | 5.81 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... | 11020274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020274 | 10.1021/jm990967h | Cholecystokinin receptor type A | 2 |
| 11020274 | 10.1021/jm990967h | Gastrin/cholecystokinin type B receptor | 2 |
| 11020274 | 10.1021/jm990967h | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine