Compound Detail
CHEMBL331763
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CC(O)C(O)Nc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL331763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUKOBXLJRSKVDC-NLABRGIPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
5.22
ALogP
6
HBA
5
HBD
134.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 9.17 | 9.035 | 0.7 | 2 |
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 6.2 | 5.665 | 631.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 0.6761 | nM | 9.17 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... | 11020274 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 1.259 | nM | 8.9 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... | 11020274 |
| Cholecystokinin receptor type A | Ki | = | 630.96 | nM | 6.2 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A rece... | 11020274 |
| Cholecystokinin receptor type A | Ki | = | 7413.1 | nM | 5.13 | 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