Compound Detail
CHEMBL166941
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CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL166941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTXBUODVIMEKHF-QHCPKHFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
2.86
ALogP
7
HBA
3
HBD
131.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.39 | 5.39 | 4080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 0.11 | nM | 9.96 | Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in gui... | 8632408 |
| Cholecystokinin receptor type A | IC50 | = | 4080.0 | nM | 5.39 | Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pan... | 8632408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8632408 | 10.1021/jm9506736 | No relevant target | 2 |
| 8632408 | 10.1021/jm9506736 | Cholecystokinin receptor type A | 1 |
| 8632408 | 10.1021/jm9506736 | Gastrin/cholecystokinin type B receptor | 1 |
| 8632408 | 10.1021/jm9506736 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine