Compound Detail
CHEMBL331688
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O=C(Nc1cccc(C2N=NN=N2)c1)NC1C(=O)N(c2ccccc2)c2ccccc2N(C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)C1=O
Basic Information
| ChEMBL ID | CHEMBL331688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVANESOCUBTGJR-RXHDUTHGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
6.54
ALogP
7
HBA
2
HBD
131.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 7.01 | 7.01 | 97.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 2.089 | nM | 8.68 | In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B rece... | 11020274 |
| Cholecystokinin receptor type A | Ki | = | 97.72 | nM | 7.01 | 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 | 1 |
| 11020274 | 10.1021/jm990967h | Gastrin/cholecystokinin type B receptor | 1 |
| 11020274 | 10.1021/jm990967h | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine