Compound Detail
CHEMBL3086825
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Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(Br)cc1.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3086825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXLCYSFYQCDTSX-ASTDGNLGSA-M |
| Parent Compound | CHEMBL3140174 |
| Active Moiety | CHEMBL3140174 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
5.77
ALogP
2
HBA
0
HBD
8.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide S receptor CHEMBL5162 | IC50 | 8.24 | 7.505 | 5.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide S receptor | IC50 | = | 5.7 | nM | 8.24 | Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... | 24171469 |
| Neuropeptide S receptor | IC50 | = | 170.0 | nM | 6.77 | Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO... | 24171469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24171469 | 10.1021/jm400904m | Neuropeptide S receptor | 2 |
Data from ChEMBL 36 via Core Engine