Compound Detail
CHEMBL5077621
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O=C(NCc1ccc(F)cc1)N1C[C@H](c2ccccc2)N2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5077621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSEHGYKYTPIANE-FQLXRVMXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
5.86
ALogP
3
HBA
1
HBD
61.9
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide S receptor CHEMBL5497 | Kd | 7.59 | 7.59 | 25.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide S receptor | Kd | = | 25.7 | nM | 7.59 | Antagonist activity at mouse Neuropeptide S receptor expressed in HEK293 cells a... | 33733768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33733768 | 10.1021/acs.jmedchem.0c02223 | Neuropeptide S receptor | 3 |
| 33733768 | 10.1021/acs.jmedchem.0c02223 | Mus musculus | 1 |
| 33733768 | 10.1021/acs.jmedchem.0c02223 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine